scripts/plotQuality.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### You can run this notebook at Colab by clicking here:"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "<a target=\"_blank\" href=\"https://colab.research.google.com/github/NMRLipids/databank-template/blob/main/scripts/plotQuality.ipynb\">\n",
    "  <img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/>"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Streamlit app is available in here: https://lolicato-nmrlipids-gui-app-qa2ffe.streamlit.app/"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Show ranking tables of simulations against experimental data\n",
    "\n",
    "This notebook shows different kinds of rankings of simulations against experimental data. This reading ranking tables from '../../Data/Ranking/' folder. Before using this, run 'python makeRanking.py' in 'Scripts/BuildDatabank' folder."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Initialize NMRlipids databank"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Databank initialized from the folder: /home/sosamuli/work/NMRlipids/Databank/Data/Simulations\n"
     ]
    }
   ],
   "source": [
    "import os\n",
    "import sys\n",
    "import numpy as np\n",
    "import json\n",
    "import matplotlib.pyplot as plt\n",
    "import urllib.request\n",
    "import yaml\n",
    "import random\n",
    "\n",
    "if 'google.colab' in sys.modules:\n",
    "  !pip3 install MDAnalysis\n",
    "import MDAnalysis\n",
    "\n",
    "# This defines the path for the NMRlipids databank on your computer. \n",
    "# Default is that this repository and the NMRlipids databank repository are cloned to the same folder.\n",
    "# If this is not the case, change this to the folder where the NMRlipids databank repository is located.\n",
    "\n",
    "databankPath =  '../../Databank/'\n",
    "\n",
    "if 'google.colab' in sys.modules:\n",
    "  !git clone https://github.com/NMRLipids/Databank.git\n",
    "  databankPath = '/content/Databank'\n",
    "\n",
    "# This enales the access to functions defined in the NMRlipids databank.\n",
    "sys.path.insert(1, databankPath + '/Scripts/BuildDatabank/')\n",
    "from databankLibrary import * \n",
    "\n",
    "# This initializes the databank and stores the information of all simulations into a list.\n",
    "# Each list item contains the information from README.yaml file of the given simulation.\n",
    "systems = initialize_databank(databankPath)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Show ranking of simulations based on total quality, tail quality and headgroup quality"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Sorted based on  total  quality\n"
     ]
    },
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>headgroup</th>\n",
       "      <th>tails</th>\n",
       "      <th>total</th>\n",
       "      <th>FFQuality</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.15</td>\n",
       "      <td>OPLS3e</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8859)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.08</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.61</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(512:23943)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.58</td>\n",
       "      <td>0.81</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.65</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.77</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.22</td>\n",
       "      <td>Slipids2020</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.62</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>674</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.64</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.42</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.62</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(288:14400)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.61</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.61</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.55</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.60</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.82</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>1.76</td>\n",
       "      <td>OpenFF</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5000)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.65</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.58</td>\n",
       "      <td>NaN</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>DOPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>742</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.95</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.02</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>0.30</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.30</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.88</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.81</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.05</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.76</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>43</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.54</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>0.29</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.40</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>0.30</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.20</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.52</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>541</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.10</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>414</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.52</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>86</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.51</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>428</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.51</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.51</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36 noNBFIX</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.51</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>0.50</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.82</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.40</td>\n",
       "      <td>ECC-lipids, SPC water model, ECC-ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>443</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.49</td>\n",
       "      <td>1.22</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>0.22</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.49</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>0.20</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.48</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>349</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.48</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:9767)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>0.28</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.00</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>751</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.47</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>701</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.37</td>\n",
       "      <td>0.47</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8880)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.46</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>482</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.45</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.92</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.44</td>\n",
       "      <td>1.30</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(5760:144)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.44</td>\n",
       "      <td>1.46</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>678</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.53</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>0.21</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.80</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.92</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(126:3948)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>0.62</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.86</td>\n",
       "      <td>Lipid14 with Verlet scheme</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>0.58</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.42</td>\n",
       "      <td>1.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.80</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>425</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.60</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.75</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>0.32</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>71</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.38</td>\n",
       "      <td>1.32</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>612</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.37</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.36</td>\n",
       "      <td>1.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2242)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>74</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Orange</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.34</td>\n",
       "      <td>2.00</td>\n",
       "      <td>Charmm36</td>\n",
       "      <td>SM16:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>328.15</td>\n",
       "      <td>765</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>0.20</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.70</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>77</th>\n",
       "      <td>0.06</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.80</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(144:5040)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>78</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Chiu Gromos</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>79</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.27</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>80</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.25</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(25000:500)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>67</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>81</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.23</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPG:SOL:SOD</td>\n",
       "      <td>(288:10664:288)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>207</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.22</td>\n",
       "      <td>3.19</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.21</td>\n",
       "      <td>3.29</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>84</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.21</td>\n",
       "      <td>3.39</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>85</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.20</td>\n",
       "      <td>2.99</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>86</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.19</td>\n",
       "      <td>1.36</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>87</th>\n",
       "      <td>0.09</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.19</td>\n",
       "      <td>1.60</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>195</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>88</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.30</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>89</th>\n",
       "      <td>0.21</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "      <td>3.80</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>730</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>90</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "      <td>3.59</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>91</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>3.69</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>92</th>\n",
       "      <td>0.28</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "      <td>1.43</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>93</th>\n",
       "      <td>0.26</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.80</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>263</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.80</td>\n",
       "      <td>Lipid17 and ff99 ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>338</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>0.26</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.13</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>0.22</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.13</td>\n",
       "      <td>1.20</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>367</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>0.19</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.11</td>\n",
       "      <td>1.80</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>292</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>99</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.10</td>\n",
       "      <td>1.60</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>26</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>100</th>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.09</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(52:76:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>101</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.08</td>\n",
       "      <td>2.20</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>106</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>102</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>1.29</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>103</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>1.19</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>104</th>\n",
       "      <td>0.04</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.33</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>105</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.06</td>\n",
       "      <td>2.40</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>502</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>106</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.05</td>\n",
       "      <td>2.30</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>480</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>107</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.10</td>\n",
       "      <td>Lipid17 and Dang ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>483</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>108</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.02</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(50:78:5782)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>109</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:POPG:SOL:SOD</td>\n",
       "      <td>(150:150:31572:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>503</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>110</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26280:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>58</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>111</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>lipid17ecc</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(150:150:29865:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>146</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>112</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:POPG:SOD:SOL</td>\n",
       "      <td>(128:128:128:12800)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>307</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>113</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>lipid17ecc</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26265:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>429</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>114</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(150:150:31500:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>592</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>115</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>lipid17</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26265:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>317</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     headgroup  tails  total  FFQuality  \\\n",
       "0         0.76   0.86   0.83       0.15   \n",
       "1         0.65   0.84   0.78       0.08   \n",
       "2         0.61   0.83   0.76       0.45   \n",
       "3         0.58   0.81   0.73       0.45   \n",
       "4         0.70   0.73   0.72       0.65   \n",
       "5         0.63   0.73   0.69       0.55   \n",
       "6         0.54   0.76   0.69       0.55   \n",
       "7         0.51   0.77   0.68       0.22   \n",
       "8         0.67   0.69   0.68       0.55   \n",
       "9         0.62   0.71   0.68       0.55   \n",
       "10        0.70   0.61   0.64       1.02   \n",
       "11        0.54   0.69   0.64       0.76   \n",
       "12        0.52   0.68   0.62       0.42   \n",
       "13        0.68   0.59   0.62       1.02   \n",
       "14        0.68   0.58   0.62       1.02   \n",
       "15        0.64   0.60   0.61       0.55   \n",
       "16        0.68   0.58   0.61       1.02   \n",
       "17        0.67   0.58   0.61       1.02   \n",
       "18        0.65   0.58   0.60       0.55   \n",
       "19        0.69   0.56   0.60       1.02   \n",
       "20        0.63   0.59   0.60       0.82   \n",
       "21        0.47   0.66   0.60       0.15   \n",
       "22        0.59   0.59   0.59       1.76   \n",
       "23        0.51   0.62   0.58       0.65   \n",
       "24        0.60   0.57   0.58        NaN   \n",
       "25        0.53   0.60   0.58       0.25   \n",
       "26        0.01   0.86   0.58       0.95   \n",
       "27        0.54   0.58   0.57       0.25   \n",
       "28        0.56   0.57   0.57       0.02   \n",
       "29        0.67   0.51   0.56       1.12   \n",
       "30        0.30   0.69   0.56       0.30   \n",
       "31        0.69   0.49   0.56       1.12   \n",
       "32        0.68   0.50   0.56       1.02   \n",
       "33        0.01   0.83   0.55       0.88   \n",
       "34        0.67   0.49   0.55       1.02   \n",
       "35        0.66   0.49   0.55       1.12   \n",
       "36        0.02   0.81   0.55       1.05   \n",
       "37        0.65   0.49   0.54       0.76   \n",
       "38        0.68   0.47   0.54       1.12   \n",
       "39        0.29   0.65   0.53       0.40   \n",
       "40        0.30   0.65   0.53       0.20   \n",
       "41        0.67   0.45   0.52       1.12   \n",
       "42        0.01   0.78   0.52       0.10   \n",
       "43        0.18   0.68   0.52        NaN   \n",
       "44        0.67   0.44   0.51       1.12   \n",
       "45        0.10   0.72   0.51        NaN   \n",
       "46        0.69   0.42   0.51       1.12   \n",
       "47        0.10   0.71   0.51        NaN   \n",
       "48        0.50   0.51   0.51       0.82   \n",
       "49        0.16   0.66   0.50       0.40   \n",
       "50        0.65   0.42   0.49       1.22   \n",
       "51        0.22   0.63   0.49        NaN   \n",
       "52        0.20   0.62   0.48        NaN   \n",
       "53        0.67   0.38   0.48       1.26   \n",
       "54        0.28   0.57   0.48       0.00   \n",
       "55        0.67   0.38   0.47       1.26   \n",
       "56        0.68   0.37   0.47       1.26   \n",
       "57        0.27   0.56   0.46        NaN   \n",
       "58        0.66   0.34   0.45       1.26   \n",
       "59        0.52   0.41   0.45       0.92   \n",
       "60        0.54   0.40   0.44       1.30   \n",
       "61        0.65   0.34   0.44       1.46   \n",
       "62        0.42   0.46   0.44       0.53   \n",
       "63        0.21   0.55   0.44       0.80   \n",
       "64        0.64   0.33   0.43       0.92   \n",
       "65        0.62   0.34   0.43       0.86   \n",
       "66        0.58   0.34   0.42       1.56   \n",
       "67        0.15   0.55   0.41       0.80   \n",
       "68        0.13   0.55   0.41       0.60   \n",
       "69        0.02   0.58   0.39       0.75   \n",
       "70        0.32   0.41   0.38       0.30   \n",
       "71        0.66   0.24   0.38       1.32   \n",
       "72        0.27   0.43   0.37       0.30   \n",
       "73        0.51   0.29   0.36       1.62   \n",
       "74        0.08   0.48   0.35       0.25   \n",
       "75        0.00   0.17   0.34       2.00   \n",
       "76        0.20   0.39   0.33       0.70   \n",
       "77        0.06   0.40   0.29       0.80   \n",
       "78        0.17   0.33   0.28       0.76   \n",
       "79        0.02   0.40   0.27       0.27   \n",
       "80        0.53   0.11   0.25       1.70   \n",
       "81        0.12   0.29   0.23        NaN   \n",
       "82        0.18   0.22   0.22       3.19   \n",
       "83        0.14   0.22   0.21       3.29   \n",
       "84        0.18   0.20   0.21       3.39   \n",
       "85        0.15   0.19   0.20       2.99   \n",
       "86        0.07   0.25   0.19       1.36   \n",
       "87        0.09   0.24   0.19       1.60   \n",
       "88        0.11   0.21   0.18       0.30   \n",
       "89        0.21   0.17   0.18       3.80   \n",
       "90        0.15   0.17   0.18       3.59   \n",
       "91        0.16   0.15   0.17       3.69   \n",
       "92        0.28   0.12   0.17       1.43   \n",
       "93        0.26   0.12   0.17       0.80   \n",
       "94        0.14   0.19   0.17       0.80   \n",
       "95        0.14   0.17   0.16       0.40   \n",
       "96        0.26   0.07   0.13       1.70   \n",
       "97        0.22   0.09   0.13       1.20   \n",
       "98        0.19   0.07   0.11       1.80   \n",
       "99        0.17   0.07   0.10       1.60   \n",
       "100       0.09   0.08   0.09        NaN   \n",
       "101       0.18   0.04   0.08       2.20   \n",
       "102       0.02   0.09   0.08       1.29   \n",
       "103       0.02   0.09   0.08       1.19   \n",
       "104       0.04   0.07   0.06       0.33   \n",
       "105       0.13   0.03   0.06       2.40   \n",
       "106       0.11   0.03   0.05       2.30   \n",
       "107       0.08   0.02   0.04       2.10   \n",
       "108       0.01   0.02   0.02        NaN   \n",
       "109       0.00   0.00   0.00        NaN   \n",
       "110       0.00   0.00   0.00        NaN   \n",
       "111       0.00   0.00   0.00        NaN   \n",
       "112       0.00   0.00   0.00        NaN   \n",
       "113       0.00   0.00   0.00        NaN   \n",
       "114       0.00   0.00   0.00        NaN   \n",
       "115       0.00   0.00   0.00        NaN   \n",
       "\n",
       "                                            Forcefield          Molecules  \\\n",
       "0                                               OPLS3e           POPC:SOL   \n",
       "1                                              Slipids           POPC:SOL   \n",
       "2                                              Slipids           POPC:SOL   \n",
       "3                                              Slipids           POPC:SOL   \n",
       "4                                               MacRog           POPC:SOL   \n",
       "5                                               MacRog           POPC:SOL   \n",
       "6                                              Slipids           POPC:SOL   \n",
       "7                                          Slipids2020           POPC:SOL   \n",
       "8                                               MacRog           POPC:SOL   \n",
       "9                                               MacRog           POPC:SOL   \n",
       "10                                            CHARMM36           POPC:SOL   \n",
       "11                                             Slipids           POPC:SOL   \n",
       "12                        Charmm-Drude polarizable2023           POPC:SOL   \n",
       "13                                            CHARMM36           POPC:SOL   \n",
       "14                                            CHARMM36           POPC:SOL   \n",
       "15                                              MacRog           POPC:SOL   \n",
       "16                                            CHARMM36           POPC:SOL   \n",
       "17                                            CHARMM36           POPC:SOL   \n",
       "18                                          ECC-lipids           POPC:SOL   \n",
       "19                                            CHARMM36           POPC:SOL   \n",
       "20                        Charmm-Drude polarizable2023           POPC:SOL   \n",
       "21                                             Lipid17           POPC:SOL   \n",
       "22                                              OpenFF           POPC:SOL   \n",
       "23                                             Lipid14      POPC:CHOL:SOL   \n",
       "24                                              AMOEBA           DOPC:SOL   \n",
       "25                                             Lipid17           POPC:SOL   \n",
       "26                                              Berger           POPC:SOL   \n",
       "27                                             Lipid17           POPC:SOL   \n",
       "28                                             Lipid14           POPC:SOL   \n",
       "29                                            CHARMM36           POPC:SOL   \n",
       "30                        Charmm-Drude polarizable2023           POPE:SOL   \n",
       "31                                            CHARMM36           POPC:SOL   \n",
       "32                                            CHARMM36           POPC:SOL   \n",
       "33                                              Berger           POPC:SOL   \n",
       "34                                            CHARMM36           POPC:SOL   \n",
       "35                                            CHARMM36           POPC:SOL   \n",
       "36                                              Berger           POPC:SOL   \n",
       "37                                          ECC-lipids           POPC:SOL   \n",
       "38                                            CHARMM36           POPC:SOL   \n",
       "39                                          GROMOS-CKP           POPE:SOL   \n",
       "40                        Charmm-Drude polarizable2023           POPE:SOL   \n",
       "41                                            CHARMM36           POPC:SOL   \n",
       "42                                             Slipids           POPE:SOL   \n",
       "43                                      GROMOS 43A1-S3           POPE:SOL   \n",
       "44                                            CHARMM36           POPC:SOL   \n",
       "45                                             Slipids           POPE:SOL   \n",
       "46                                    CHARMM36 noNBFIX           POPC:SOL   \n",
       "47                                             Slipids           POPE:SOL   \n",
       "48                        Charmm-Drude polarizable2023           POPC:SOL   \n",
       "49               ECC-lipids, SPC water model, ECC-ions       POPS:SOL:SOD   \n",
       "50   CHARMM36 (center of mass removed independently...           POPC:SOL   \n",
       "51                                          GROMOS-CKP           POPE:SOL   \n",
       "52                                      GROMOS 43A1-S3           POPE:SOL   \n",
       "53                                            CHARMM36           POPC:SOL   \n",
       "54                        Charmm-Drude polarizable2023           POPE:SOL   \n",
       "55                                            CHARMM36           POPC:SOL   \n",
       "56                                            CHARMM36           POPC:SOL   \n",
       "57                                          GROMOS-CKP           POPE:SOL   \n",
       "58                                            CHARMM36           POPC:SOL   \n",
       "59                                        Charmm-Drude           POPC:SOL   \n",
       "60                                            CHARMM36           SOL:POPE   \n",
       "61                                            CHARMM36           POPC:SOL   \n",
       "62                                             Lipid14      POPC:CHOL:SOL   \n",
       "63         GROMOS-CKP, Berger/Chiu NH3 charges and PME       POPS:SOL:SOD   \n",
       "64                                           GAFFlipid           POPC:SOL   \n",
       "65                          Lipid14 with Verlet scheme           POPC:SOL   \n",
       "66                                            CHARMM36           POPC:SOL   \n",
       "67              GROMOS-CKP, GROMOS NH3 charges and PME       POPS:SOL:SOD   \n",
       "68              GROMOS-CKP, GROMOS NH3 charges and PME       POPS:SOL:SOD   \n",
       "69    Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "70                                         CHARMM36-UA           POPE:SOL   \n",
       "71                                            CHARMM36           POPC:SOL   \n",
       "72                                         CHARMM36-UA           POPE:SOL   \n",
       "73                                            CHARMM36           POPC:SOL   \n",
       "74                                              Orange           POPC:SOL   \n",
       "75                                            Charmm36           SM16:SOL   \n",
       "76         GROMOS-CKP, Berger/Chiu NH3 charges and PME       POPS:SOL:SOD   \n",
       "77                                        Charmm-Drude           POPE:SOL   \n",
       "78                                         Chiu Gromos           POPC:SOL   \n",
       "79    Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "80                                            CHARMM36           SOL:POPE   \n",
       "81                                             Slipids       POPG:SOL:SOD   \n",
       "82                                             Slipids      CHOL:POPC:SOL   \n",
       "83                                             Lipid14      POPC:CHOL:SOL   \n",
       "84                                             slipids      CHOL:POPC:SOL   \n",
       "85                                            CHARMM36      CHOL:POPC:SOL   \n",
       "86                                          GROMOS-CKP           POPC:SOL   \n",
       "87                                             Lipid17           POPE:SOL   \n",
       "88                                             Slipids       POPS:SOL:SOD   \n",
       "89                                              AMOEBA           POPE:SOL   \n",
       "90                                            CHARMM36      POPC:CHOL:SOL   \n",
       "91                                            CHARMM36      CHOL:POPC:SOL   \n",
       "92                                             Lipid14      POPC:CHOL:SOL   \n",
       "93                                         CHARMM36-UA       POPS:SOL:SOD   \n",
       "94                               Lipid17 and ff99 ions       POPS:SOL:SOD   \n",
       "95                                             Slipids       POPS:SOL:SOD   \n",
       "96                                            CHARMM36       POPS:SOL:SOD   \n",
       "97                                         CHARMM36-UA       POPS:SOL:SOD   \n",
       "98                                              MacRog       POPS:SOL:SOD   \n",
       "99                                              MacRog       POPS:SOL:SOD   \n",
       "100                                            Lipid14      POPC:CHOL:SOL   \n",
       "101                                           CHARMM36       POPS:SOL:SOD   \n",
       "102   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "103                                             Berger      POPC:CHOL:SOL   \n",
       "104   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "105                                             Berger       POPS:SOL:SOD   \n",
       "106                                             Berger       POPS:SOL:SOD   \n",
       "107                              Lipid17 and Dang ions       POPS:SOL:SOD   \n",
       "108   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "109                                            Lipid17  POPC:POPG:SOL:SOD   \n",
       "110                                           CHARMM36  POPG:POPC:SOL:SOD   \n",
       "111                                         lipid17ecc  POPG:POPC:SOL:SOD   \n",
       "112                                            Slipids  POPC:POPG:SOD:SOL   \n",
       "113                                         lipid17ecc  POPG:POPC:SOL:SOD   \n",
       "114                                           CHARMM36  POPG:POPC:SOL:SOD   \n",
       "115                                            lipid17  POPG:POPC:SOL:SOD   \n",
       "\n",
       "      Number of molecules  Temperature   ID  \n",
       "0              (200:8859)       300.00    1  \n",
       "1              (122:4880)       303.00  376  \n",
       "2             (512:23943)       298.00  617  \n",
       "3            (1024:51200)       298.15  696  \n",
       "4            (1024:51200)       298.15  658  \n",
       "5              (128:5120)       300.00  457  \n",
       "6             (256:12800)       298.15  708  \n",
       "7              (128:5120)       303.00  591  \n",
       "8             (256:12800)       298.15  675  \n",
       "9               (64:3200)       298.15  674  \n",
       "10             (128:5120)       303.00  462  \n",
       "11              (64:3200)       298.15  664  \n",
       "12              (72:2239)       303.00  748  \n",
       "13             (128:5120)       303.00  554  \n",
       "14             (128:5120)       303.00  361  \n",
       "15            (288:14400)       298.00   63  \n",
       "16             (128:5120)       303.00   98  \n",
       "17             (128:4040)       303.00  224  \n",
       "18             (128:6400)       300.00  573  \n",
       "19             (128:4040)       303.00  281  \n",
       "20              (72:2239)       303.00  752  \n",
       "21              (64:3200)       298.15  715  \n",
       "22             (128:5000)       300.00  761  \n",
       "23           (120:8:3968)       303.00  566  \n",
       "24              (72:2880)       303.00  742  \n",
       "25            (256:12800)       298.15  657  \n",
       "26            (256:10342)       300.00  115  \n",
       "27           (1024:51200)       298.15  684  \n",
       "28              (72:2234)       303.00  154  \n",
       "29             (122:4880)       303.00  433  \n",
       "30              (72:2304)       308.00  747  \n",
       "31             (128:5120)       303.00  123  \n",
       "32             (128:5120)       303.00   99  \n",
       "33            (256:10342)       303.00  151  \n",
       "34             (128:4040)       303.00  310  \n",
       "35             (128:5120)       303.00   70  \n",
       "36             (128:7290)       298.00  497  \n",
       "37             (128:6400)       300.00   43  \n",
       "38             (128:5120)       303.00  301  \n",
       "39            (500:25000)       310.00  400  \n",
       "40              (72:2304)       308.00  750  \n",
       "41             (128:4040)       303.00  541  \n",
       "42            (500:25000)       310.00  414  \n",
       "43             (128:3552)       313.00   86  \n",
       "44             (128:5120)       303.00  428  \n",
       "45            (336:13460)       310.00   29  \n",
       "46             (200:9000)       303.00   90  \n",
       "47            (336:13460)       310.00   74  \n",
       "48              (72:2239)       303.00  749  \n",
       "49           (72:3600:72)       298.00  443  \n",
       "50              (72:2239)       303.00  144  \n",
       "51             (128:3552)       313.00  328  \n",
       "52             (128:3552)       313.00  349  \n",
       "53             (256:9767)       300.00  558  \n",
       "54              (72:2304)       308.00  751  \n",
       "55           (1024:51200)       298.15  701  \n",
       "56             (200:8880)       300.00  164  \n",
       "57             (128:3552)       313.00  482  \n",
       "58            (256:12800)       298.15  710  \n",
       "59             (128:6400)       303.00  734  \n",
       "60             (5760:144)       310.00  430  \n",
       "61              (64:3200)       298.15  678  \n",
       "62          (108:20:3968)       303.00  369  \n",
       "63         (128:4480:128)       298.00  597  \n",
       "64             (126:3948)       303.00  602  \n",
       "65             (128:5120)       298.15   30  \n",
       "66              (64:3200)       298.15  546  \n",
       "67         (128:4480:128)       298.00  425  \n",
       "68         (128:4480:128)       298.00  473  \n",
       "69           (120:8:7290)       298.00  305  \n",
       "70            (336:15254)       310.00  352  \n",
       "71             (128:5120)       303.00  612  \n",
       "72            (336:15254)       310.00  233  \n",
       "73              (72:2242)       303.00  533  \n",
       "74              (72:2880)       298.00   38  \n",
       "75             (200:9000)       328.15  765  \n",
       "76         (128:4480:128)       298.00  535  \n",
       "77             (144:5040)       310.00  731  \n",
       "78             (128:3552)       298.00  422  \n",
       "79          (110:18:8481)       298.00  589  \n",
       "80            (25000:500)       310.00   67  \n",
       "81        (288:10664:288)       298.00  207  \n",
       "82         (122:122:9760)       303.00  250  \n",
       "83           (64:64:3968)       303.00   85  \n",
       "84        (256:256:20334)       298.00   82  \n",
       "85           (80:80:4496)       303.00    9  \n",
       "86            (500:25000)       298.00  202  \n",
       "87            (500:25000)       310.00  195  \n",
       "88         (128:4480:128)       298.00  529  \n",
       "89              (72:2880)       310.00  730  \n",
       "90           (80:80:7200)       303.00  451  \n",
       "91         (122:122:9760)       303.00   13  \n",
       "92           (84:44:3968)       303.00  421  \n",
       "93         (128:4480:128)       298.00  263  \n",
       "94           (72:3600:72)       298.00  521  \n",
       "95         (128:4480:128)       298.00  338  \n",
       "96         (128:4480:128)       298.00    5  \n",
       "97         (128:4480:128)       298.00  367  \n",
       "98         (128:4480:128)       298.00  292  \n",
       "99         (128:4480:128)       298.00   26  \n",
       "100          (52:76:3968)       303.00  490  \n",
       "101        (128:4480:128)       298.00  106  \n",
       "102         (64:64:10314)       298.00  299  \n",
       "103       (256:256:20480)       303.00   59  \n",
       "104          (84:44:6794)       298.00  206  \n",
       "105        (128:4480:128)       298.00  502  \n",
       "106        (128:4480:128)       298.00  480  \n",
       "107          (72:3600:72)       298.00  483  \n",
       "108          (50:78:5782)       298.00   15  \n",
       "109   (150:150:31572:150)       298.00  503  \n",
       "110     (88:350:26280:88)       298.00   58  \n",
       "111   (150:150:29865:150)       298.00  146  \n",
       "112   (128:128:128:12800)       298.00  307  \n",
       "113     (88:350:26265:88)       298.00  429  \n",
       "114   (150:150:31500:150)       298.00  592  \n",
       "115     (88:350:26265:88)       298.00  317  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Sorted based on  tails  quality\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>headgroup</th>\n",
       "      <th>tails</th>\n",
       "      <th>total</th>\n",
       "      <th>FFQuality</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.95</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.15</td>\n",
       "      <td>OPLS3e</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8859)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.08</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.61</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(512:23943)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.88</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.58</td>\n",
       "      <td>0.81</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.81</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.05</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.10</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>414</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.77</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.22</td>\n",
       "      <td>Slipids2020</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.65</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.51</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.51</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.62</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>674</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.30</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.30</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.52</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>86</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.42</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.40</td>\n",
       "      <td>ECC-lipids, SPC water model, ECC-ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>443</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.29</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.40</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>0.30</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.20</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>0.22</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.49</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.65</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>0.20</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.48</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>349</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.64</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(288:14400)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>1.76</td>\n",
       "      <td>OpenFF</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5000)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.82</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.62</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.55</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.75</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.61</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.61</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.58</td>\n",
       "      <td>NaN</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>DOPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>742</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>0.28</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.00</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>751</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.02</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.46</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>482</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.60</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.60</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>0.21</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.80</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.80</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>425</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>0.50</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.82</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.76</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>43</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Orange</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.54</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.53</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.52</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>541</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.51</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>428</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.37</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.51</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36 noNBFIX</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.49</td>\n",
       "      <td>1.22</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>0.32</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.92</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.27</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>0.06</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.80</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(144:5040)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.44</td>\n",
       "      <td>1.30</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(5760:144)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>0.20</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.70</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.48</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:9767)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.47</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>701</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.37</td>\n",
       "      <td>0.47</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8880)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>71</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.45</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>0.58</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.42</td>\n",
       "      <td>1.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>0.62</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.86</td>\n",
       "      <td>Lipid14 with Verlet scheme</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>74</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.44</td>\n",
       "      <td>1.46</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>678</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Chiu Gromos</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.92</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(126:3948)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>77</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.23</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPG:SOL:SOD</td>\n",
       "      <td>(288:10664:288)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>207</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>78</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.36</td>\n",
       "      <td>1.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2242)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>79</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.19</td>\n",
       "      <td>1.36</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>80</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.38</td>\n",
       "      <td>1.32</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>612</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>81</th>\n",
       "      <td>0.09</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.19</td>\n",
       "      <td>1.60</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>195</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.21</td>\n",
       "      <td>3.29</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.22</td>\n",
       "      <td>3.19</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>84</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.30</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>85</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.21</td>\n",
       "      <td>3.39</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>86</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.20</td>\n",
       "      <td>2.99</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>87</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.80</td>\n",
       "      <td>Lipid17 and ff99 ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>88</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>338</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>89</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.34</td>\n",
       "      <td>2.00</td>\n",
       "      <td>Charmm36</td>\n",
       "      <td>SM16:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>328.15</td>\n",
       "      <td>765</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>90</th>\n",
       "      <td>0.21</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "      <td>3.80</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>730</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>91</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "      <td>3.59</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>92</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>3.69</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>93</th>\n",
       "      <td>0.26</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.80</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>263</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>0.28</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "      <td>1.43</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.25</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(25000:500)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>67</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>1.29</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>1.19</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>0.22</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.13</td>\n",
       "      <td>1.20</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>367</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>99</th>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.09</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(52:76:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>100</th>\n",
       "      <td>0.19</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.11</td>\n",
       "      <td>1.80</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>292</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>101</th>\n",
       "      <td>0.04</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.33</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>102</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.10</td>\n",
       "      <td>1.60</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>26</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>103</th>\n",
       "      <td>0.26</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.13</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>104</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.08</td>\n",
       "      <td>2.20</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>106</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>105</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.05</td>\n",
       "      <td>2.30</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>480</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>106</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.06</td>\n",
       "      <td>2.40</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>502</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>107</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.02</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(50:78:5782)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>108</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.10</td>\n",
       "      <td>Lipid17 and Dang ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>483</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     headgroup  tails  total  FFQuality  \\\n",
       "0         0.01   0.86   0.58       0.95   \n",
       "1         0.76   0.86   0.83       0.15   \n",
       "2         0.65   0.84   0.78       0.08   \n",
       "3         0.61   0.83   0.76       0.45   \n",
       "4         0.01   0.83   0.55       0.88   \n",
       "5         0.58   0.81   0.73       0.45   \n",
       "6         0.02   0.81   0.55       1.05   \n",
       "7         0.01   0.78   0.52       0.10   \n",
       "8         0.51   0.77   0.68       0.22   \n",
       "9         0.54   0.76   0.69       0.55   \n",
       "10        0.70   0.73   0.72       0.65   \n",
       "11        0.63   0.73   0.69       0.55   \n",
       "12        0.10   0.72   0.51        NaN   \n",
       "13        0.10   0.71   0.51        NaN   \n",
       "14        0.62   0.71   0.68       0.55   \n",
       "15        0.67   0.69   0.68       0.55   \n",
       "16        0.54   0.69   0.64       0.76   \n",
       "17        0.30   0.69   0.56       0.30   \n",
       "18        0.18   0.68   0.52        NaN   \n",
       "19        0.52   0.68   0.62       0.42   \n",
       "20        0.47   0.66   0.60       0.15   \n",
       "21        0.16   0.66   0.50       0.40   \n",
       "22        0.29   0.65   0.53       0.40   \n",
       "23        0.30   0.65   0.53       0.20   \n",
       "24        0.22   0.63   0.49        NaN   \n",
       "25        0.51   0.62   0.58       0.65   \n",
       "26        0.20   0.62   0.48        NaN   \n",
       "27        0.70   0.61   0.64       1.02   \n",
       "28        0.53   0.60   0.58       0.25   \n",
       "29        0.64   0.60   0.61       0.55   \n",
       "30        0.59   0.59   0.59       1.76   \n",
       "31        0.63   0.59   0.60       0.82   \n",
       "32        0.68   0.59   0.62       1.02   \n",
       "33        0.54   0.58   0.57       0.25   \n",
       "34        0.68   0.58   0.62       1.02   \n",
       "35        0.65   0.58   0.60       0.55   \n",
       "36        0.02   0.58   0.39       0.75   \n",
       "37        0.67   0.58   0.61       1.02   \n",
       "38        0.68   0.58   0.61       1.02   \n",
       "39        0.60   0.57   0.58        NaN   \n",
       "40        0.28   0.57   0.48       0.00   \n",
       "41        0.56   0.57   0.57       0.02   \n",
       "42        0.27   0.56   0.46        NaN   \n",
       "43        0.69   0.56   0.60       1.02   \n",
       "44        0.13   0.55   0.41       0.60   \n",
       "45        0.21   0.55   0.44       0.80   \n",
       "46        0.15   0.55   0.41       0.80   \n",
       "47        0.50   0.51   0.51       0.82   \n",
       "48        0.67   0.51   0.56       1.12   \n",
       "49        0.68   0.50   0.56       1.02   \n",
       "50        0.67   0.49   0.55       1.02   \n",
       "51        0.69   0.49   0.56       1.12   \n",
       "52        0.66   0.49   0.55       1.12   \n",
       "53        0.65   0.49   0.54       0.76   \n",
       "54        0.08   0.48   0.35       0.25   \n",
       "55        0.68   0.47   0.54       1.12   \n",
       "56        0.42   0.46   0.44       0.53   \n",
       "57        0.67   0.45   0.52       1.12   \n",
       "58        0.67   0.44   0.51       1.12   \n",
       "59        0.27   0.43   0.37       0.30   \n",
       "60        0.69   0.42   0.51       1.12   \n",
       "61        0.65   0.42   0.49       1.22   \n",
       "62        0.32   0.41   0.38       0.30   \n",
       "63        0.52   0.41   0.45       0.92   \n",
       "64        0.02   0.40   0.27       0.27   \n",
       "65        0.06   0.40   0.29       0.80   \n",
       "66        0.54   0.40   0.44       1.30   \n",
       "67        0.20   0.39   0.33       0.70   \n",
       "68        0.67   0.38   0.48       1.26   \n",
       "69        0.67   0.38   0.47       1.26   \n",
       "70        0.68   0.37   0.47       1.26   \n",
       "71        0.66   0.34   0.45       1.26   \n",
       "72        0.58   0.34   0.42       1.56   \n",
       "73        0.62   0.34   0.43       0.86   \n",
       "74        0.65   0.34   0.44       1.46   \n",
       "75        0.17   0.33   0.28       0.76   \n",
       "76        0.64   0.33   0.43       0.92   \n",
       "77        0.12   0.29   0.23        NaN   \n",
       "78        0.51   0.29   0.36       1.62   \n",
       "79        0.07   0.25   0.19       1.36   \n",
       "80        0.66   0.24   0.38       1.32   \n",
       "81        0.09   0.24   0.19       1.60   \n",
       "82        0.14   0.22   0.21       3.29   \n",
       "83        0.18   0.22   0.22       3.19   \n",
       "84        0.11   0.21   0.18       0.30   \n",
       "85        0.18   0.20   0.21       3.39   \n",
       "86        0.15   0.19   0.20       2.99   \n",
       "87        0.14   0.19   0.17       0.80   \n",
       "88        0.14   0.17   0.16       0.40   \n",
       "89        0.00   0.17   0.34       2.00   \n",
       "90        0.21   0.17   0.18       3.80   \n",
       "91        0.15   0.17   0.18       3.59   \n",
       "92        0.16   0.15   0.17       3.69   \n",
       "93        0.26   0.12   0.17       0.80   \n",
       "94        0.28   0.12   0.17       1.43   \n",
       "95        0.53   0.11   0.25       1.70   \n",
       "96        0.02   0.09   0.08       1.29   \n",
       "97        0.02   0.09   0.08       1.19   \n",
       "98        0.22   0.09   0.13       1.20   \n",
       "99        0.09   0.08   0.09        NaN   \n",
       "100       0.19   0.07   0.11       1.80   \n",
       "101       0.04   0.07   0.06       0.33   \n",
       "102       0.17   0.07   0.10       1.60   \n",
       "103       0.26   0.07   0.13       1.70   \n",
       "104       0.18   0.04   0.08       2.20   \n",
       "105       0.11   0.03   0.05       2.30   \n",
       "106       0.13   0.03   0.06       2.40   \n",
       "107       0.01   0.02   0.02        NaN   \n",
       "108       0.08   0.02   0.04       2.10   \n",
       "\n",
       "                                            Forcefield      Molecules  \\\n",
       "0                                               Berger       POPC:SOL   \n",
       "1                                               OPLS3e       POPC:SOL   \n",
       "2                                              Slipids       POPC:SOL   \n",
       "3                                              Slipids       POPC:SOL   \n",
       "4                                               Berger       POPC:SOL   \n",
       "5                                              Slipids       POPC:SOL   \n",
       "6                                               Berger       POPC:SOL   \n",
       "7                                              Slipids       POPE:SOL   \n",
       "8                                          Slipids2020       POPC:SOL   \n",
       "9                                              Slipids       POPC:SOL   \n",
       "10                                              MacRog       POPC:SOL   \n",
       "11                                              MacRog       POPC:SOL   \n",
       "12                                             Slipids       POPE:SOL   \n",
       "13                                             Slipids       POPE:SOL   \n",
       "14                                              MacRog       POPC:SOL   \n",
       "15                                              MacRog       POPC:SOL   \n",
       "16                                             Slipids       POPC:SOL   \n",
       "17                        Charmm-Drude polarizable2023       POPE:SOL   \n",
       "18                                      GROMOS 43A1-S3       POPE:SOL   \n",
       "19                        Charmm-Drude polarizable2023       POPC:SOL   \n",
       "20                                             Lipid17       POPC:SOL   \n",
       "21               ECC-lipids, SPC water model, ECC-ions   POPS:SOL:SOD   \n",
       "22                                          GROMOS-CKP       POPE:SOL   \n",
       "23                        Charmm-Drude polarizable2023       POPE:SOL   \n",
       "24                                          GROMOS-CKP       POPE:SOL   \n",
       "25                                             Lipid14  POPC:CHOL:SOL   \n",
       "26                                      GROMOS 43A1-S3       POPE:SOL   \n",
       "27                                            CHARMM36       POPC:SOL   \n",
       "28                                             Lipid17       POPC:SOL   \n",
       "29                                              MacRog       POPC:SOL   \n",
       "30                                              OpenFF       POPC:SOL   \n",
       "31                        Charmm-Drude polarizable2023       POPC:SOL   \n",
       "32                                            CHARMM36       POPC:SOL   \n",
       "33                                             Lipid17       POPC:SOL   \n",
       "34                                            CHARMM36       POPC:SOL   \n",
       "35                                          ECC-lipids       POPC:SOL   \n",
       "36    Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "37                                            CHARMM36       POPC:SOL   \n",
       "38                                            CHARMM36       POPC:SOL   \n",
       "39                                              AMOEBA       DOPC:SOL   \n",
       "40                        Charmm-Drude polarizable2023       POPE:SOL   \n",
       "41                                             Lipid14       POPC:SOL   \n",
       "42                                          GROMOS-CKP       POPE:SOL   \n",
       "43                                            CHARMM36       POPC:SOL   \n",
       "44              GROMOS-CKP, GROMOS NH3 charges and PME   POPS:SOL:SOD   \n",
       "45         GROMOS-CKP, Berger/Chiu NH3 charges and PME   POPS:SOL:SOD   \n",
       "46              GROMOS-CKP, GROMOS NH3 charges and PME   POPS:SOL:SOD   \n",
       "47                        Charmm-Drude polarizable2023       POPC:SOL   \n",
       "48                                            CHARMM36       POPC:SOL   \n",
       "49                                            CHARMM36       POPC:SOL   \n",
       "50                                            CHARMM36       POPC:SOL   \n",
       "51                                            CHARMM36       POPC:SOL   \n",
       "52                                            CHARMM36       POPC:SOL   \n",
       "53                                          ECC-lipids       POPC:SOL   \n",
       "54                                              Orange       POPC:SOL   \n",
       "55                                            CHARMM36       POPC:SOL   \n",
       "56                                             Lipid14  POPC:CHOL:SOL   \n",
       "57                                            CHARMM36       POPC:SOL   \n",
       "58                                            CHARMM36       POPC:SOL   \n",
       "59                                         CHARMM36-UA       POPE:SOL   \n",
       "60                                    CHARMM36 noNBFIX       POPC:SOL   \n",
       "61   CHARMM36 (center of mass removed independently...       POPC:SOL   \n",
       "62                                         CHARMM36-UA       POPE:SOL   \n",
       "63                                        Charmm-Drude       POPC:SOL   \n",
       "64    Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "65                                        Charmm-Drude       POPE:SOL   \n",
       "66                                            CHARMM36       SOL:POPE   \n",
       "67         GROMOS-CKP, Berger/Chiu NH3 charges and PME   POPS:SOL:SOD   \n",
       "68                                            CHARMM36       POPC:SOL   \n",
       "69                                            CHARMM36       POPC:SOL   \n",
       "70                                            CHARMM36       POPC:SOL   \n",
       "71                                            CHARMM36       POPC:SOL   \n",
       "72                                            CHARMM36       POPC:SOL   \n",
       "73                          Lipid14 with Verlet scheme       POPC:SOL   \n",
       "74                                            CHARMM36       POPC:SOL   \n",
       "75                                         Chiu Gromos       POPC:SOL   \n",
       "76                                           GAFFlipid       POPC:SOL   \n",
       "77                                             Slipids   POPG:SOL:SOD   \n",
       "78                                            CHARMM36       POPC:SOL   \n",
       "79                                          GROMOS-CKP       POPC:SOL   \n",
       "80                                            CHARMM36       POPC:SOL   \n",
       "81                                             Lipid17       POPE:SOL   \n",
       "82                                             Lipid14  POPC:CHOL:SOL   \n",
       "83                                             Slipids  CHOL:POPC:SOL   \n",
       "84                                             Slipids   POPS:SOL:SOD   \n",
       "85                                             slipids  CHOL:POPC:SOL   \n",
       "86                                            CHARMM36  CHOL:POPC:SOL   \n",
       "87                               Lipid17 and ff99 ions   POPS:SOL:SOD   \n",
       "88                                             Slipids   POPS:SOL:SOD   \n",
       "89                                            Charmm36       SM16:SOL   \n",
       "90                                              AMOEBA       POPE:SOL   \n",
       "91                                            CHARMM36  POPC:CHOL:SOL   \n",
       "92                                            CHARMM36  CHOL:POPC:SOL   \n",
       "93                                         CHARMM36-UA   POPS:SOL:SOD   \n",
       "94                                             Lipid14  POPC:CHOL:SOL   \n",
       "95                                            CHARMM36       SOL:POPE   \n",
       "96    Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "97                                              Berger  POPC:CHOL:SOL   \n",
       "98                                         CHARMM36-UA   POPS:SOL:SOD   \n",
       "99                                             Lipid14  POPC:CHOL:SOL   \n",
       "100                                             MacRog   POPS:SOL:SOD   \n",
       "101   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "102                                             MacRog   POPS:SOL:SOD   \n",
       "103                                           CHARMM36   POPS:SOL:SOD   \n",
       "104                                           CHARMM36   POPS:SOL:SOD   \n",
       "105                                             Berger   POPS:SOL:SOD   \n",
       "106                                             Berger   POPS:SOL:SOD   \n",
       "107   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "108                              Lipid17 and Dang ions   POPS:SOL:SOD   \n",
       "\n",
       "    Number of molecules  Temperature   ID  \n",
       "0           (256:10342)       300.00  115  \n",
       "1            (200:8859)       300.00    1  \n",
       "2            (122:4880)       303.00  376  \n",
       "3           (512:23943)       298.00  617  \n",
       "4           (256:10342)       303.00  151  \n",
       "5          (1024:51200)       298.15  696  \n",
       "6            (128:7290)       298.00  497  \n",
       "7           (500:25000)       310.00  414  \n",
       "8            (128:5120)       303.00  591  \n",
       "9           (256:12800)       298.15  708  \n",
       "10         (1024:51200)       298.15  658  \n",
       "11           (128:5120)       300.00  457  \n",
       "12          (336:13460)       310.00   29  \n",
       "13          (336:13460)       310.00   74  \n",
       "14            (64:3200)       298.15  674  \n",
       "15          (256:12800)       298.15  675  \n",
       "16            (64:3200)       298.15  664  \n",
       "17            (72:2304)       308.00  747  \n",
       "18           (128:3552)       313.00   86  \n",
       "19            (72:2239)       303.00  748  \n",
       "20            (64:3200)       298.15  715  \n",
       "21         (72:3600:72)       298.00  443  \n",
       "22          (500:25000)       310.00  400  \n",
       "23            (72:2304)       308.00  750  \n",
       "24           (128:3552)       313.00  328  \n",
       "25         (120:8:3968)       303.00  566  \n",
       "26           (128:3552)       313.00  349  \n",
       "27           (128:5120)       303.00  462  \n",
       "28          (256:12800)       298.15  657  \n",
       "29          (288:14400)       298.00   63  \n",
       "30           (128:5000)       300.00  761  \n",
       "31            (72:2239)       303.00  752  \n",
       "32           (128:5120)       303.00  554  \n",
       "33         (1024:51200)       298.15  684  \n",
       "34           (128:5120)       303.00  361  \n",
       "35           (128:6400)       300.00  573  \n",
       "36         (120:8:7290)       298.00  305  \n",
       "37           (128:4040)       303.00  224  \n",
       "38           (128:5120)       303.00   98  \n",
       "39            (72:2880)       303.00  742  \n",
       "40            (72:2304)       308.00  751  \n",
       "41            (72:2234)       303.00  154  \n",
       "42           (128:3552)       313.00  482  \n",
       "43           (128:4040)       303.00  281  \n",
       "44       (128:4480:128)       298.00  473  \n",
       "45       (128:4480:128)       298.00  597  \n",
       "46       (128:4480:128)       298.00  425  \n",
       "47            (72:2239)       303.00  749  \n",
       "48           (122:4880)       303.00  433  \n",
       "49           (128:5120)       303.00   99  \n",
       "50           (128:4040)       303.00  310  \n",
       "51           (128:5120)       303.00  123  \n",
       "52           (128:5120)       303.00   70  \n",
       "53           (128:6400)       300.00   43  \n",
       "54            (72:2880)       298.00   38  \n",
       "55           (128:5120)       303.00  301  \n",
       "56        (108:20:3968)       303.00  369  \n",
       "57           (128:4040)       303.00  541  \n",
       "58           (128:5120)       303.00  428  \n",
       "59          (336:15254)       310.00  233  \n",
       "60           (200:9000)       303.00   90  \n",
       "61            (72:2239)       303.00  144  \n",
       "62          (336:15254)       310.00  352  \n",
       "63           (128:6400)       303.00  734  \n",
       "64        (110:18:8481)       298.00  589  \n",
       "65           (144:5040)       310.00  731  \n",
       "66           (5760:144)       310.00  430  \n",
       "67       (128:4480:128)       298.00  535  \n",
       "68           (256:9767)       300.00  558  \n",
       "69         (1024:51200)       298.15  701  \n",
       "70           (200:8880)       300.00  164  \n",
       "71          (256:12800)       298.15  710  \n",
       "72            (64:3200)       298.15  546  \n",
       "73           (128:5120)       298.15   30  \n",
       "74            (64:3200)       298.15  678  \n",
       "75           (128:3552)       298.00  422  \n",
       "76           (126:3948)       303.00  602  \n",
       "77      (288:10664:288)       298.00  207  \n",
       "78            (72:2242)       303.00  533  \n",
       "79          (500:25000)       298.00  202  \n",
       "80           (128:5120)       303.00  612  \n",
       "81          (500:25000)       310.00  195  \n",
       "82         (64:64:3968)       303.00   85  \n",
       "83       (122:122:9760)       303.00  250  \n",
       "84       (128:4480:128)       298.00  529  \n",
       "85      (256:256:20334)       298.00   82  \n",
       "86         (80:80:4496)       303.00    9  \n",
       "87         (72:3600:72)       298.00  521  \n",
       "88       (128:4480:128)       298.00  338  \n",
       "89           (200:9000)       328.15  765  \n",
       "90            (72:2880)       310.00  730  \n",
       "91         (80:80:7200)       303.00  451  \n",
       "92       (122:122:9760)       303.00   13  \n",
       "93       (128:4480:128)       298.00  263  \n",
       "94         (84:44:3968)       303.00  421  \n",
       "95          (25000:500)       310.00   67  \n",
       "96        (64:64:10314)       298.00  299  \n",
       "97      (256:256:20480)       303.00   59  \n",
       "98       (128:4480:128)       298.00  367  \n",
       "99         (52:76:3968)       303.00  490  \n",
       "100      (128:4480:128)       298.00  292  \n",
       "101        (84:44:6794)       298.00  206  \n",
       "102      (128:4480:128)       298.00   26  \n",
       "103      (128:4480:128)       298.00    5  \n",
       "104      (128:4480:128)       298.00  106  \n",
       "105      (128:4480:128)       298.00  480  \n",
       "106      (128:4480:128)       298.00  502  \n",
       "107        (50:78:5782)       298.00   15  \n",
       "108        (72:3600:72)       298.00  483  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Sorted based on  headgroup  quality\n"
     ]
    },
    {
     "data": {
      "text/html": [
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>headgroup</th>\n",
       "      <th>tails</th>\n",
       "      <th>total</th>\n",
       "      <th>FFQuality</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.15</td>\n",
       "      <td>OPLS3e</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8859)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.64</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.65</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.60</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.51</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36 noNBFIX</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.61</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.62</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.54</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.37</td>\n",
       "      <td>0.47</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8880)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.52</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>541</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.48</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:9767)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.61</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.47</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>701</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.51</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>428</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.45</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.38</td>\n",
       "      <td>1.32</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>612</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.44</td>\n",
       "      <td>1.46</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>678</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.08</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.55</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.49</td>\n",
       "      <td>1.22</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.76</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>43</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.92</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(126:3948)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(288:14400)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.82</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>0.62</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>674</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>0.62</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.86</td>\n",
       "      <td>Lipid14 with Verlet scheme</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>0.61</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(512:23943)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.58</td>\n",
       "      <td>NaN</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>DOPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>742</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>1.76</td>\n",
       "      <td>OpenFF</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5000)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>0.58</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.42</td>\n",
       "      <td>1.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>0.58</td>\n",
       "      <td>0.81</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.02</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.44</td>\n",
       "      <td>1.30</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(5760:144)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.25</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(25000:500)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>67</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.92</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.42</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.77</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.22</td>\n",
       "      <td>Slipids2020</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.36</td>\n",
       "      <td>1.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2242)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.65</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>0.50</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.82</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.53</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>0.32</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>0.30</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.30</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>0.30</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.20</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>0.29</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.40</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>0.28</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.00</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>751</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>0.28</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "      <td>1.43</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.37</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.46</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>482</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>0.26</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.80</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>263</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>0.26</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.13</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>0.22</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.13</td>\n",
       "      <td>1.20</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>367</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>0.22</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.49</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>0.21</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.80</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>0.21</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "      <td>3.80</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>730</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>0.20</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.70</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>0.20</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.48</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>349</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>0.19</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.11</td>\n",
       "      <td>1.80</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>292</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>71</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.22</td>\n",
       "      <td>3.19</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.52</td>\n",
       "      <td>NaN</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>86</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.08</td>\n",
       "      <td>2.20</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>106</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>74</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.21</td>\n",
       "      <td>3.39</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Chiu Gromos</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.10</td>\n",
       "      <td>1.60</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>26</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>77</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.40</td>\n",
       "      <td>ECC-lipids, SPC water model, ECC-ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>443</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>78</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>3.69</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>79</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.20</td>\n",
       "      <td>2.99</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>80</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "      <td>3.59</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>81</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.80</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>425</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>338</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.21</td>\n",
       "      <td>3.29</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>84</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.80</td>\n",
       "      <td>Lipid17 and ff99 ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>85</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.06</td>\n",
       "      <td>2.40</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>502</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>86</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.60</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>87</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.23</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPG:SOL:SOD</td>\n",
       "      <td>(288:10664:288)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>207</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>88</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.30</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>89</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.05</td>\n",
       "      <td>2.30</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>480</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>90</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.51</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>91</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.51</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>92</th>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.09</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(52:76:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>93</th>\n",
       "      <td>0.09</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.19</td>\n",
       "      <td>1.60</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>195</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.10</td>\n",
       "      <td>Lipid17 and Dang ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>483</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Orange</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.19</td>\n",
       "      <td>1.36</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>0.06</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.80</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(144:5040)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>0.04</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.33</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>99</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.81</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.05</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>100</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.75</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>101</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.27</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>102</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>1.29</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>103</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>1.19</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>104</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.02</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(50:78:5782)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>105</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.88</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>106</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.95</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>107</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.10</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>414</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>108</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:POPG:SOL:SOD</td>\n",
       "      <td>(150:150:31572:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>503</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>109</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26280:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>58</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>110</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>lipid17ecc</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(150:150:29865:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>146</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>111</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:POPG:SOD:SOL</td>\n",
       "      <td>(128:128:128:12800)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>307</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>112</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>lipid17ecc</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26265:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>429</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>113</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(150:150:31500:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>592</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>114</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>lipid17</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26265:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>317</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     headgroup  tails  total  FFQuality  \\\n",
       "0         0.76   0.86   0.83       0.15   \n",
       "1         0.70   0.61   0.64       1.02   \n",
       "2         0.70   0.73   0.72       0.65   \n",
       "3         0.69   0.49   0.56       1.12   \n",
       "4         0.69   0.56   0.60       1.02   \n",
       "5         0.69   0.42   0.51       1.12   \n",
       "6         0.68   0.58   0.61       1.02   \n",
       "7         0.68   0.58   0.62       1.02   \n",
       "8         0.68   0.47   0.54       1.12   \n",
       "9         0.68   0.59   0.62       1.02   \n",
       "10        0.68   0.50   0.56       1.02   \n",
       "11        0.68   0.37   0.47       1.26   \n",
       "12        0.67   0.45   0.52       1.12   \n",
       "13        0.67   0.49   0.55       1.02   \n",
       "14        0.67   0.51   0.56       1.12   \n",
       "15        0.67   0.38   0.48       1.26   \n",
       "16        0.67   0.69   0.68       0.55   \n",
       "17        0.67   0.58   0.61       1.02   \n",
       "18        0.67   0.38   0.47       1.26   \n",
       "19        0.67   0.44   0.51       1.12   \n",
       "20        0.66   0.49   0.55       1.12   \n",
       "21        0.66   0.34   0.45       1.26   \n",
       "22        0.66   0.24   0.38       1.32   \n",
       "23        0.65   0.34   0.44       1.46   \n",
       "24        0.65   0.84   0.78       0.08   \n",
       "25        0.65   0.58   0.60       0.55   \n",
       "26        0.65   0.42   0.49       1.22   \n",
       "27        0.65   0.49   0.54       0.76   \n",
       "28        0.64   0.33   0.43       0.92   \n",
       "29        0.64   0.60   0.61       0.55   \n",
       "30        0.63   0.73   0.69       0.55   \n",
       "31        0.63   0.59   0.60       0.82   \n",
       "32        0.62   0.71   0.68       0.55   \n",
       "33        0.62   0.34   0.43       0.86   \n",
       "34        0.61   0.83   0.76       0.45   \n",
       "35        0.60   0.57   0.58        NaN   \n",
       "36        0.59   0.59   0.59       1.76   \n",
       "37        0.58   0.34   0.42       1.56   \n",
       "38        0.58   0.81   0.73       0.45   \n",
       "39        0.56   0.57   0.57       0.02   \n",
       "40        0.54   0.58   0.57       0.25   \n",
       "41        0.54   0.76   0.69       0.55   \n",
       "42        0.54   0.40   0.44       1.30   \n",
       "43        0.54   0.69   0.64       0.76   \n",
       "44        0.53   0.60   0.58       0.25   \n",
       "45        0.53   0.11   0.25       1.70   \n",
       "46        0.52   0.41   0.45       0.92   \n",
       "47        0.52   0.68   0.62       0.42   \n",
       "48        0.51   0.77   0.68       0.22   \n",
       "49        0.51   0.29   0.36       1.62   \n",
       "50        0.51   0.62   0.58       0.65   \n",
       "51        0.50   0.51   0.51       0.82   \n",
       "52        0.47   0.66   0.60       0.15   \n",
       "53        0.42   0.46   0.44       0.53   \n",
       "54        0.32   0.41   0.38       0.30   \n",
       "55        0.30   0.69   0.56       0.30   \n",
       "56        0.30   0.65   0.53       0.20   \n",
       "57        0.29   0.65   0.53       0.40   \n",
       "58        0.28   0.57   0.48       0.00   \n",
       "59        0.28   0.12   0.17       1.43   \n",
       "60        0.27   0.43   0.37       0.30   \n",
       "61        0.27   0.56   0.46        NaN   \n",
       "62        0.26   0.12   0.17       0.80   \n",
       "63        0.26   0.07   0.13       1.70   \n",
       "64        0.22   0.09   0.13       1.20   \n",
       "65        0.22   0.63   0.49        NaN   \n",
       "66        0.21   0.55   0.44       0.80   \n",
       "67        0.21   0.17   0.18       3.80   \n",
       "68        0.20   0.39   0.33       0.70   \n",
       "69        0.20   0.62   0.48        NaN   \n",
       "70        0.19   0.07   0.11       1.80   \n",
       "71        0.18   0.22   0.22       3.19   \n",
       "72        0.18   0.68   0.52        NaN   \n",
       "73        0.18   0.04   0.08       2.20   \n",
       "74        0.18   0.20   0.21       3.39   \n",
       "75        0.17   0.33   0.28       0.76   \n",
       "76        0.17   0.07   0.10       1.60   \n",
       "77        0.16   0.66   0.50       0.40   \n",
       "78        0.16   0.15   0.17       3.69   \n",
       "79        0.15   0.19   0.20       2.99   \n",
       "80        0.15   0.17   0.18       3.59   \n",
       "81        0.15   0.55   0.41       0.80   \n",
       "82        0.14   0.17   0.16       0.40   \n",
       "83        0.14   0.22   0.21       3.29   \n",
       "84        0.14   0.19   0.17       0.80   \n",
       "85        0.13   0.03   0.06       2.40   \n",
       "86        0.13   0.55   0.41       0.60   \n",
       "87        0.12   0.29   0.23        NaN   \n",
       "88        0.11   0.21   0.18       0.30   \n",
       "89        0.11   0.03   0.05       2.30   \n",
       "90        0.10   0.72   0.51        NaN   \n",
       "91        0.10   0.71   0.51        NaN   \n",
       "92        0.09   0.08   0.09        NaN   \n",
       "93        0.09   0.24   0.19       1.60   \n",
       "94        0.08   0.02   0.04       2.10   \n",
       "95        0.08   0.48   0.35       0.25   \n",
       "96        0.07   0.25   0.19       1.36   \n",
       "97        0.06   0.40   0.29       0.80   \n",
       "98        0.04   0.07   0.06       0.33   \n",
       "99        0.02   0.81   0.55       1.05   \n",
       "100       0.02   0.58   0.39       0.75   \n",
       "101       0.02   0.40   0.27       0.27   \n",
       "102       0.02   0.09   0.08       1.29   \n",
       "103       0.02   0.09   0.08       1.19   \n",
       "104       0.01   0.02   0.02        NaN   \n",
       "105       0.01   0.83   0.55       0.88   \n",
       "106       0.01   0.86   0.58       0.95   \n",
       "107       0.01   0.78   0.52       0.10   \n",
       "108       0.00   0.00   0.00        NaN   \n",
       "109       0.00   0.00   0.00        NaN   \n",
       "110       0.00   0.00   0.00        NaN   \n",
       "111       0.00   0.00   0.00        NaN   \n",
       "112       0.00   0.00   0.00        NaN   \n",
       "113       0.00   0.00   0.00        NaN   \n",
       "114       0.00   0.00   0.00        NaN   \n",
       "\n",
       "                                            Forcefield          Molecules  \\\n",
       "0                                               OPLS3e           POPC:SOL   \n",
       "1                                             CHARMM36           POPC:SOL   \n",
       "2                                               MacRog           POPC:SOL   \n",
       "3                                             CHARMM36           POPC:SOL   \n",
       "4                                             CHARMM36           POPC:SOL   \n",
       "5                                     CHARMM36 noNBFIX           POPC:SOL   \n",
       "6                                             CHARMM36           POPC:SOL   \n",
       "7                                             CHARMM36           POPC:SOL   \n",
       "8                                             CHARMM36           POPC:SOL   \n",
       "9                                             CHARMM36           POPC:SOL   \n",
       "10                                            CHARMM36           POPC:SOL   \n",
       "11                                            CHARMM36           POPC:SOL   \n",
       "12                                            CHARMM36           POPC:SOL   \n",
       "13                                            CHARMM36           POPC:SOL   \n",
       "14                                            CHARMM36           POPC:SOL   \n",
       "15                                            CHARMM36           POPC:SOL   \n",
       "16                                              MacRog           POPC:SOL   \n",
       "17                                            CHARMM36           POPC:SOL   \n",
       "18                                            CHARMM36           POPC:SOL   \n",
       "19                                            CHARMM36           POPC:SOL   \n",
       "20                                            CHARMM36           POPC:SOL   \n",
       "21                                            CHARMM36           POPC:SOL   \n",
       "22                                            CHARMM36           POPC:SOL   \n",
       "23                                            CHARMM36           POPC:SOL   \n",
       "24                                             Slipids           POPC:SOL   \n",
       "25                                          ECC-lipids           POPC:SOL   \n",
       "26   CHARMM36 (center of mass removed independently...           POPC:SOL   \n",
       "27                                          ECC-lipids           POPC:SOL   \n",
       "28                                           GAFFlipid           POPC:SOL   \n",
       "29                                              MacRog           POPC:SOL   \n",
       "30                                              MacRog           POPC:SOL   \n",
       "31                        Charmm-Drude polarizable2023           POPC:SOL   \n",
       "32                                              MacRog           POPC:SOL   \n",
       "33                          Lipid14 with Verlet scheme           POPC:SOL   \n",
       "34                                             Slipids           POPC:SOL   \n",
       "35                                              AMOEBA           DOPC:SOL   \n",
       "36                                              OpenFF           POPC:SOL   \n",
       "37                                            CHARMM36           POPC:SOL   \n",
       "38                                             Slipids           POPC:SOL   \n",
       "39                                             Lipid14           POPC:SOL   \n",
       "40                                             Lipid17           POPC:SOL   \n",
       "41                                             Slipids           POPC:SOL   \n",
       "42                                            CHARMM36           SOL:POPE   \n",
       "43                                             Slipids           POPC:SOL   \n",
       "44                                             Lipid17           POPC:SOL   \n",
       "45                                            CHARMM36           SOL:POPE   \n",
       "46                                        Charmm-Drude           POPC:SOL   \n",
       "47                        Charmm-Drude polarizable2023           POPC:SOL   \n",
       "48                                         Slipids2020           POPC:SOL   \n",
       "49                                            CHARMM36           POPC:SOL   \n",
       "50                                             Lipid14      POPC:CHOL:SOL   \n",
       "51                        Charmm-Drude polarizable2023           POPC:SOL   \n",
       "52                                             Lipid17           POPC:SOL   \n",
       "53                                             Lipid14      POPC:CHOL:SOL   \n",
       "54                                         CHARMM36-UA           POPE:SOL   \n",
       "55                        Charmm-Drude polarizable2023           POPE:SOL   \n",
       "56                        Charmm-Drude polarizable2023           POPE:SOL   \n",
       "57                                          GROMOS-CKP           POPE:SOL   \n",
       "58                        Charmm-Drude polarizable2023           POPE:SOL   \n",
       "59                                             Lipid14      POPC:CHOL:SOL   \n",
       "60                                         CHARMM36-UA           POPE:SOL   \n",
       "61                                          GROMOS-CKP           POPE:SOL   \n",
       "62                                         CHARMM36-UA       POPS:SOL:SOD   \n",
       "63                                            CHARMM36       POPS:SOL:SOD   \n",
       "64                                         CHARMM36-UA       POPS:SOL:SOD   \n",
       "65                                          GROMOS-CKP           POPE:SOL   \n",
       "66         GROMOS-CKP, Berger/Chiu NH3 charges and PME       POPS:SOL:SOD   \n",
       "67                                              AMOEBA           POPE:SOL   \n",
       "68         GROMOS-CKP, Berger/Chiu NH3 charges and PME       POPS:SOL:SOD   \n",
       "69                                      GROMOS 43A1-S3           POPE:SOL   \n",
       "70                                              MacRog       POPS:SOL:SOD   \n",
       "71                                             Slipids      CHOL:POPC:SOL   \n",
       "72                                      GROMOS 43A1-S3           POPE:SOL   \n",
       "73                                            CHARMM36       POPS:SOL:SOD   \n",
       "74                                             slipids      CHOL:POPC:SOL   \n",
       "75                                         Chiu Gromos           POPC:SOL   \n",
       "76                                              MacRog       POPS:SOL:SOD   \n",
       "77               ECC-lipids, SPC water model, ECC-ions       POPS:SOL:SOD   \n",
       "78                                            CHARMM36      CHOL:POPC:SOL   \n",
       "79                                            CHARMM36      CHOL:POPC:SOL   \n",
       "80                                            CHARMM36      POPC:CHOL:SOL   \n",
       "81              GROMOS-CKP, GROMOS NH3 charges and PME       POPS:SOL:SOD   \n",
       "82                                             Slipids       POPS:SOL:SOD   \n",
       "83                                             Lipid14      POPC:CHOL:SOL   \n",
       "84                               Lipid17 and ff99 ions       POPS:SOL:SOD   \n",
       "85                                              Berger       POPS:SOL:SOD   \n",
       "86              GROMOS-CKP, GROMOS NH3 charges and PME       POPS:SOL:SOD   \n",
       "87                                             Slipids       POPG:SOL:SOD   \n",
       "88                                             Slipids       POPS:SOL:SOD   \n",
       "89                                              Berger       POPS:SOL:SOD   \n",
       "90                                             Slipids           POPE:SOL   \n",
       "91                                             Slipids           POPE:SOL   \n",
       "92                                             Lipid14      POPC:CHOL:SOL   \n",
       "93                                             Lipid17           POPE:SOL   \n",
       "94                               Lipid17 and Dang ions       POPS:SOL:SOD   \n",
       "95                                              Orange           POPC:SOL   \n",
       "96                                          GROMOS-CKP           POPC:SOL   \n",
       "97                                        Charmm-Drude           POPE:SOL   \n",
       "98    Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "99                                              Berger           POPC:SOL   \n",
       "100   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "101   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "102   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "103                                             Berger      POPC:CHOL:SOL   \n",
       "104   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "105                                             Berger           POPC:SOL   \n",
       "106                                             Berger           POPC:SOL   \n",
       "107                                            Slipids           POPE:SOL   \n",
       "108                                            Lipid17  POPC:POPG:SOL:SOD   \n",
       "109                                           CHARMM36  POPG:POPC:SOL:SOD   \n",
       "110                                         lipid17ecc  POPG:POPC:SOL:SOD   \n",
       "111                                            Slipids  POPC:POPG:SOD:SOL   \n",
       "112                                         lipid17ecc  POPG:POPC:SOL:SOD   \n",
       "113                                           CHARMM36  POPG:POPC:SOL:SOD   \n",
       "114                                            lipid17  POPG:POPC:SOL:SOD   \n",
       "\n",
       "      Number of molecules  Temperature   ID  \n",
       "0              (200:8859)       300.00    1  \n",
       "1              (128:5120)       303.00  462  \n",
       "2            (1024:51200)       298.15  658  \n",
       "3              (128:5120)       303.00  123  \n",
       "4              (128:4040)       303.00  281  \n",
       "5              (200:9000)       303.00   90  \n",
       "6              (128:5120)       303.00   98  \n",
       "7              (128:5120)       303.00  361  \n",
       "8              (128:5120)       303.00  301  \n",
       "9              (128:5120)       303.00  554  \n",
       "10             (128:5120)       303.00   99  \n",
       "11             (200:8880)       300.00  164  \n",
       "12             (128:4040)       303.00  541  \n",
       "13             (128:4040)       303.00  310  \n",
       "14             (122:4880)       303.00  433  \n",
       "15             (256:9767)       300.00  558  \n",
       "16            (256:12800)       298.15  675  \n",
       "17             (128:4040)       303.00  224  \n",
       "18           (1024:51200)       298.15  701  \n",
       "19             (128:5120)       303.00  428  \n",
       "20             (128:5120)       303.00   70  \n",
       "21            (256:12800)       298.15  710  \n",
       "22             (128:5120)       303.00  612  \n",
       "23              (64:3200)       298.15  678  \n",
       "24             (122:4880)       303.00  376  \n",
       "25             (128:6400)       300.00  573  \n",
       "26              (72:2239)       303.00  144  \n",
       "27             (128:6400)       300.00   43  \n",
       "28             (126:3948)       303.00  602  \n",
       "29            (288:14400)       298.00   63  \n",
       "30             (128:5120)       300.00  457  \n",
       "31              (72:2239)       303.00  752  \n",
       "32              (64:3200)       298.15  674  \n",
       "33             (128:5120)       298.15   30  \n",
       "34            (512:23943)       298.00  617  \n",
       "35              (72:2880)       303.00  742  \n",
       "36             (128:5000)       300.00  761  \n",
       "37              (64:3200)       298.15  546  \n",
       "38           (1024:51200)       298.15  696  \n",
       "39              (72:2234)       303.00  154  \n",
       "40           (1024:51200)       298.15  684  \n",
       "41            (256:12800)       298.15  708  \n",
       "42             (5760:144)       310.00  430  \n",
       "43              (64:3200)       298.15  664  \n",
       "44            (256:12800)       298.15  657  \n",
       "45            (25000:500)       310.00   67  \n",
       "46             (128:6400)       303.00  734  \n",
       "47              (72:2239)       303.00  748  \n",
       "48             (128:5120)       303.00  591  \n",
       "49              (72:2242)       303.00  533  \n",
       "50           (120:8:3968)       303.00  566  \n",
       "51              (72:2239)       303.00  749  \n",
       "52              (64:3200)       298.15  715  \n",
       "53          (108:20:3968)       303.00  369  \n",
       "54            (336:15254)       310.00  352  \n",
       "55              (72:2304)       308.00  747  \n",
       "56              (72:2304)       308.00  750  \n",
       "57            (500:25000)       310.00  400  \n",
       "58              (72:2304)       308.00  751  \n",
       "59           (84:44:3968)       303.00  421  \n",
       "60            (336:15254)       310.00  233  \n",
       "61             (128:3552)       313.00  482  \n",
       "62         (128:4480:128)       298.00  263  \n",
       "63         (128:4480:128)       298.00    5  \n",
       "64         (128:4480:128)       298.00  367  \n",
       "65             (128:3552)       313.00  328  \n",
       "66         (128:4480:128)       298.00  597  \n",
       "67              (72:2880)       310.00  730  \n",
       "68         (128:4480:128)       298.00  535  \n",
       "69             (128:3552)       313.00  349  \n",
       "70         (128:4480:128)       298.00  292  \n",
       "71         (122:122:9760)       303.00  250  \n",
       "72             (128:3552)       313.00   86  \n",
       "73         (128:4480:128)       298.00  106  \n",
       "74        (256:256:20334)       298.00   82  \n",
       "75             (128:3552)       298.00  422  \n",
       "76         (128:4480:128)       298.00   26  \n",
       "77           (72:3600:72)       298.00  443  \n",
       "78         (122:122:9760)       303.00   13  \n",
       "79           (80:80:4496)       303.00    9  \n",
       "80           (80:80:7200)       303.00  451  \n",
       "81         (128:4480:128)       298.00  425  \n",
       "82         (128:4480:128)       298.00  338  \n",
       "83           (64:64:3968)       303.00   85  \n",
       "84           (72:3600:72)       298.00  521  \n",
       "85         (128:4480:128)       298.00  502  \n",
       "86         (128:4480:128)       298.00  473  \n",
       "87        (288:10664:288)       298.00  207  \n",
       "88         (128:4480:128)       298.00  529  \n",
       "89         (128:4480:128)       298.00  480  \n",
       "90            (336:13460)       310.00   29  \n",
       "91            (336:13460)       310.00   74  \n",
       "92           (52:76:3968)       303.00  490  \n",
       "93            (500:25000)       310.00  195  \n",
       "94           (72:3600:72)       298.00  483  \n",
       "95              (72:2880)       298.00   38  \n",
       "96            (500:25000)       298.00  202  \n",
       "97             (144:5040)       310.00  731  \n",
       "98           (84:44:6794)       298.00  206  \n",
       "99             (128:7290)       298.00  497  \n",
       "100          (120:8:7290)       298.00  305  \n",
       "101         (110:18:8481)       298.00  589  \n",
       "102         (64:64:10314)       298.00  299  \n",
       "103       (256:256:20480)       303.00   59  \n",
       "104          (50:78:5782)       298.00   15  \n",
       "105           (256:10342)       303.00  151  \n",
       "106           (256:10342)       300.00  115  \n",
       "107           (500:25000)       310.00  414  \n",
       "108   (150:150:31572:150)       298.00  503  \n",
       "109     (88:350:26280:88)       298.00   58  \n",
       "110   (150:150:29865:150)       298.00  146  \n",
       "111   (128:128:128:12800)       298.00  307  \n",
       "112     (88:350:26265:88)       298.00  429  \n",
       "113   (150:150:31500:150)       298.00  592  \n",
       "114     (88:350:26265:88)       298.00  317  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Sorted based on  FormFactor  quality\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "    .dataframe tbody tr th:only-of-type {\n",
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>headgroup</th>\n",
       "      <th>tails</th>\n",
       "      <th>total</th>\n",
       "      <th>FFQuality</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.02</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.07</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>360</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.07</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:4000:16)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>662</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.08</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.10</td>\n",
       "      <td>Poger GROMOS 53A6_L</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(128:5841)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>365</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.10</td>\n",
       "      <td>Poger GROMOS 53A6_L</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(128:5841)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>593</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.10</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>414</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.13</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>103</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.15</td>\n",
       "      <td>OPLS3e</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8859)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.17</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>93</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.17</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:64000:256)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>667</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.17</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:16000:64)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>666</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.30</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.20</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.77</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.22</td>\n",
       "      <td>Slipids2020</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.23</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:64000:256)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>677</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.23</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:16000:64)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>706</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.25</td>\n",
       "      <td>Orange</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.26</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:3600:8)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>680</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.26</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:3600:8)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>665</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.27</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.27</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>127</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.30</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>0.30</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.30</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.00</td>\n",
       "      <td>747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>0.32</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.37</td>\n",
       "      <td>0.30</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>0.04</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.33</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.36</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:57600:128)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>660</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.36</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:14400:32)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>695</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>338</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.40</td>\n",
       "      <td>ECC-lipids, SPC water model, ECC-ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>443</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>0.29</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.40</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.41</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>293.15</td>\n",
       "      <td>76</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.42</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.44</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:57600:128)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>697</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.44</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:14400:32)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>681</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>0.58</td>\n",
       "      <td>0.81</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>0.61</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(512:23943)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.46</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:57600:128)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>663</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.46</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:14400:32)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>689</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.47</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>595</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.50</td>\n",
       "      <td>Poger GROMOS 53A6_L; Reaction Field for comput...</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(128:5841)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>267</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>293.15</td>\n",
       "      <td>532</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>293.15</td>\n",
       "      <td>520</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.53</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.54</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:3600:8)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>672</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>0.62</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>674</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(288:14400)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.55</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.55</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.57</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>204</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.57</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>405</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>584</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.60</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.63</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:4000:16)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>702</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.65</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.65</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>0.20</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.70</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.70</td>\n",
       "      <td>Poger GROMOS 53A6_L; Reaction Field for comput...</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(128:5841)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>545</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:16000:64)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>687</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:64000:256)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>691</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.75</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Chiu Gromos</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.76</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>43</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.80</td>\n",
       "      <td>CHARMM36-LJPME</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(288:8928)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>728</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>0.06</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.80</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(144:5040)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>71</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.80</td>\n",
       "      <td>Lipid17 and ff99 ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>0.26</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.80</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>263</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>0.21</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.80</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>74</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.80</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>425</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75</th>\n",
       "      <td>0.50</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.82</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.82</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>77</th>\n",
       "      <td>0.62</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.86</td>\n",
       "      <td>Lipid14 with Verlet scheme</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>78</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.88</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>79</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.92</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(126:3948)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>80</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>303.15</td>\n",
       "      <td>551</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>81</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>303.15</td>\n",
       "      <td>47</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.92</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.93</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:4000:16)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>692</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>84</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.95</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>85</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.61</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>86</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.61</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>87</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>88</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.62</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>89</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>90</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.64</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>91</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>92</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.60</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>93</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.02</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>303.15</td>\n",
       "      <td>316</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>94</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.81</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.05</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>95</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>96</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.54</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>97</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.52</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>541</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>98</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.56</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>99</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.51</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>428</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>100</th>\n",
       "      <td>0.69</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.51</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36 noNBFIX</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>101</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.55</td>\n",
       "      <td>1.12</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>102</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.14</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(1024:128:57600)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>426</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>103</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.14</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:32:14400)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>119</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>104</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.17</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>313.15</td>\n",
       "      <td>504</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>105</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.17</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>313.15</td>\n",
       "      <td>598</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>106</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>1.19</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>107</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.20</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(128:3840)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>463</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>108</th>\n",
       "      <td>0.22</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.13</td>\n",
       "      <td>1.20</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>367</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>109</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.49</td>\n",
       "      <td>1.22</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>110</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.22</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.15</td>\n",
       "      <td>563</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>111</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.24</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:8:3600)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>109</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>112</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.47</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>701</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>113</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.37</td>\n",
       "      <td>0.47</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8880)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>114</th>\n",
       "      <td>0.67</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.48</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:9767)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>115</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.45</td>\n",
       "      <td>1.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>116</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.27</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>313.00</td>\n",
       "      <td>512</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>117</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.27</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>313.15</td>\n",
       "      <td>396</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>118</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "      <td>1.29</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>119</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.44</td>\n",
       "      <td>1.30</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(5760:144)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>120</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.38</td>\n",
       "      <td>1.32</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>612</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>121</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>323.15</td>\n",
       "      <td>325</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>122</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>323.15</td>\n",
       "      <td>104</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>123</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.19</td>\n",
       "      <td>1.36</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>124</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.43</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(1024:256:64000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>88</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>125</th>\n",
       "      <td>0.28</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "      <td>1.43</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>126</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.44</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>323.15</td>\n",
       "      <td>547</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>127</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.44</td>\n",
       "      <td>1.46</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>678</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>128</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.50</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(512:20480)</td>\n",
       "      <td>325.00</td>\n",
       "      <td>87</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>129</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.50</td>\n",
       "      <td>Berger-DPPC-98</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>41</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>130</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(24:100:4960)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>610</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>131</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:64:16000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>72</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>132</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:16:4000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>525</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>133</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.53</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:20800:160)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>694</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>134</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.53</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:83200:640)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>673</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>135</th>\n",
       "      <td>0.58</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.42</td>\n",
       "      <td>1.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>136</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.10</td>\n",
       "      <td>1.60</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>26</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>137</th>\n",
       "      <td>0.09</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.19</td>\n",
       "      <td>1.60</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>195</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>138</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.36</td>\n",
       "      <td>1.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2242)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>139</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.63</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:83200:640)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>670</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>140</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.63</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:20800:160)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>668</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>141</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(72:2188)</td>\n",
       "      <td>325.00</td>\n",
       "      <td>199</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>142</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>325.00</td>\n",
       "      <td>171</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>143</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.70</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(72:2197)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>390</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>144</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(72:2189)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>319</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>145</th>\n",
       "      <td>0.26</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.13</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>146</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.25</td>\n",
       "      <td>1.70</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(25000:500)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>67</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>147</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.73</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:5200:40)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>688</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>148</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:5200:40)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>661</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>149</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.75</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:6000:56)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>703</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>150</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.75</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:96000:896)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>682</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>151</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.75</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:24000:224)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>712</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>152</th>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>1.76</td>\n",
       "      <td>OpenFF</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5000)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>153</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.80</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>325.00</td>\n",
       "      <td>438</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>154</th>\n",
       "      <td>0.19</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.11</td>\n",
       "      <td>1.80</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>292</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>155</th>\n",
       "      <td>0.00</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.34</td>\n",
       "      <td>2.00</td>\n",
       "      <td>Charmm36</td>\n",
       "      <td>SM16:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>328.15</td>\n",
       "      <td>765</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>156</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.03</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:83200:640)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>698</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>157</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.03</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:5200:40)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>716</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>158</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.03</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:20800:160)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>679</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>159</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.05</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:24000:224)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>699</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>160</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.05</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:96000:896)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>671</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>161</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.05</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:6000:56)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>704</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>162</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.10</td>\n",
       "      <td>Lipid17 and Dang ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>483</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>163</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.13</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(1024:640:83200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>550</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>164</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.16</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>333.15</td>\n",
       "      <td>254</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>165</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.16</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>333.15</td>\n",
       "      <td>309</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>166</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.08</td>\n",
       "      <td>2.20</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>106</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>167</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.20</td>\n",
       "      <td>OPLSAA-compatible Berger-DPPC-06</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>323.00</td>\n",
       "      <td>472</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>168</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.23</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:40:5200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>620</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>169</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.23</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:160:20800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>275</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>170</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:96000:896)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>717</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>171</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(1024:896:96000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>543</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>172</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:56:6000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>91</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>173</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:224:24000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>166</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>174</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.26</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>DPPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>333.15</td>\n",
       "      <td>27</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>175</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.05</td>\n",
       "      <td>2.30</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>480</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>176</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.35</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:24000:224)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>714</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>177</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.35</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:6000:56)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>707</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>178</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.06</td>\n",
       "      <td>2.40</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>502</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>179</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.20</td>\n",
       "      <td>2.99</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>180</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.22</td>\n",
       "      <td>3.19</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>181</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.21</td>\n",
       "      <td>3.29</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>182</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.21</td>\n",
       "      <td>3.39</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>183</th>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "      <td>3.59</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>184</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>3.69</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>185</th>\n",
       "      <td>0.21</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "      <td>3.80</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>310.00</td>\n",
       "      <td>730</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     headgroup  tails  total  FFQuality  \\\n",
       "0         0.56   0.57   0.57       0.02   \n",
       "1          NaN    NaN    NaN       0.07   \n",
       "2          NaN    NaN    NaN       0.07   \n",
       "3         0.65   0.84   0.78       0.08   \n",
       "4          NaN    NaN    NaN       0.10   \n",
       "5          NaN    NaN    NaN       0.10   \n",
       "6         0.01   0.78   0.52       0.10   \n",
       "7          NaN    NaN    NaN       0.13   \n",
       "8         0.47   0.66   0.60       0.15   \n",
       "9         0.76   0.86   0.83       0.15   \n",
       "10         NaN    NaN    NaN       0.17   \n",
       "11         NaN    NaN    NaN       0.17   \n",
       "12         NaN    NaN    NaN       0.17   \n",
       "13        0.30   0.65   0.53       0.20   \n",
       "14        0.51   0.77   0.68       0.22   \n",
       "15         NaN    NaN    NaN       0.23   \n",
       "16         NaN    NaN    NaN       0.23   \n",
       "17        0.54   0.58   0.57       0.25   \n",
       "18        0.53   0.60   0.58       0.25   \n",
       "19        0.08   0.48   0.35       0.25   \n",
       "20         NaN    NaN    NaN       0.26   \n",
       "21         NaN    NaN    NaN       0.26   \n",
       "22        0.02   0.40   0.27       0.27   \n",
       "23         NaN    NaN    NaN       0.27   \n",
       "24        0.11   0.21   0.18       0.30   \n",
       "25        0.30   0.69   0.56       0.30   \n",
       "26        0.32   0.41   0.38       0.30   \n",
       "27        0.27   0.43   0.37       0.30   \n",
       "28        0.04   0.07   0.06       0.33   \n",
       "29         NaN    NaN    NaN       0.36   \n",
       "30         NaN    NaN    NaN       0.36   \n",
       "31        0.14   0.17   0.16       0.40   \n",
       "32        0.16   0.66   0.50       0.40   \n",
       "33        0.29   0.65   0.53       0.40   \n",
       "34         NaN    NaN    NaN       0.41   \n",
       "35        0.52   0.68   0.62       0.42   \n",
       "36         NaN    NaN    NaN       0.44   \n",
       "37         NaN    NaN    NaN       0.44   \n",
       "38        0.58   0.81   0.73       0.45   \n",
       "39        0.61   0.83   0.76       0.45   \n",
       "40         NaN    NaN    NaN       0.46   \n",
       "41         NaN    NaN    NaN       0.46   \n",
       "42         NaN    NaN    NaN       0.47   \n",
       "43         NaN    NaN    NaN       0.50   \n",
       "44         NaN    NaN    NaN       0.51   \n",
       "45         NaN    NaN    NaN       0.51   \n",
       "46        0.42   0.46   0.44       0.53   \n",
       "47         NaN    NaN    NaN       0.54   \n",
       "48        0.63   0.73   0.69       0.55   \n",
       "49        0.62   0.71   0.68       0.55   \n",
       "50        0.64   0.60   0.61       0.55   \n",
       "51        0.67   0.69   0.68       0.55   \n",
       "52        0.54   0.76   0.69       0.55   \n",
       "53        0.65   0.58   0.60       0.55   \n",
       "54         NaN    NaN    NaN       0.57   \n",
       "55         NaN    NaN    NaN       0.57   \n",
       "56         NaN    NaN    NaN       0.57   \n",
       "57        0.13   0.55   0.41       0.60   \n",
       "58         NaN    NaN    NaN       0.63   \n",
       "59        0.70   0.73   0.72       0.65   \n",
       "60        0.51   0.62   0.58       0.65   \n",
       "61        0.20   0.39   0.33       0.70   \n",
       "62         NaN    NaN    NaN       0.70   \n",
       "63         NaN    NaN    NaN       0.73   \n",
       "64         NaN    NaN    NaN       0.73   \n",
       "65        0.02   0.58   0.39       0.75   \n",
       "66        0.54   0.69   0.64       0.76   \n",
       "67        0.17   0.33   0.28       0.76   \n",
       "68        0.65   0.49   0.54       0.76   \n",
       "69         NaN    NaN    NaN       0.80   \n",
       "70        0.06   0.40   0.29       0.80   \n",
       "71        0.14   0.19   0.17       0.80   \n",
       "72        0.26   0.12   0.17       0.80   \n",
       "73        0.21   0.55   0.44       0.80   \n",
       "74        0.15   0.55   0.41       0.80   \n",
       "75        0.50   0.51   0.51       0.82   \n",
       "76        0.63   0.59   0.60       0.82   \n",
       "77        0.62   0.34   0.43       0.86   \n",
       "78        0.01   0.83   0.55       0.88   \n",
       "79        0.64   0.33   0.43       0.92   \n",
       "80         NaN    NaN    NaN       0.92   \n",
       "81         NaN    NaN    NaN       0.92   \n",
       "82        0.52   0.41   0.45       0.92   \n",
       "83         NaN    NaN    NaN       0.93   \n",
       "84        0.01   0.86   0.58       0.95   \n",
       "85        0.68   0.58   0.61       1.02   \n",
       "86        0.67   0.58   0.61       1.02   \n",
       "87        0.68   0.59   0.62       1.02   \n",
       "88        0.68   0.58   0.62       1.02   \n",
       "89        0.67   0.49   0.55       1.02   \n",
       "90        0.70   0.61   0.64       1.02   \n",
       "91        0.68   0.50   0.56       1.02   \n",
       "92        0.69   0.56   0.60       1.02   \n",
       "93         NaN    NaN    NaN       1.02   \n",
       "94        0.02   0.81   0.55       1.05   \n",
       "95        0.69   0.49   0.56       1.12   \n",
       "96        0.68   0.47   0.54       1.12   \n",
       "97        0.67   0.45   0.52       1.12   \n",
       "98        0.67   0.51   0.56       1.12   \n",
       "99        0.67   0.44   0.51       1.12   \n",
       "100       0.69   0.42   0.51       1.12   \n",
       "101       0.66   0.49   0.55       1.12   \n",
       "102        NaN    NaN    NaN       1.14   \n",
       "103        NaN    NaN    NaN       1.14   \n",
       "104        NaN    NaN    NaN       1.17   \n",
       "105        NaN    NaN    NaN       1.17   \n",
       "106       0.02   0.09   0.08       1.19   \n",
       "107        NaN    NaN    NaN       1.20   \n",
       "108       0.22   0.09   0.13       1.20   \n",
       "109       0.65   0.42   0.49       1.22   \n",
       "110        NaN    NaN    NaN       1.22   \n",
       "111        NaN    NaN    NaN       1.24   \n",
       "112       0.67   0.38   0.47       1.26   \n",
       "113       0.68   0.37   0.47       1.26   \n",
       "114       0.67   0.38   0.48       1.26   \n",
       "115       0.66   0.34   0.45       1.26   \n",
       "116        NaN    NaN    NaN       1.27   \n",
       "117        NaN    NaN    NaN       1.27   \n",
       "118       0.02   0.09   0.08       1.29   \n",
       "119       0.54   0.40   0.44       1.30   \n",
       "120       0.66   0.24   0.38       1.32   \n",
       "121        NaN    NaN    NaN       1.34   \n",
       "122        NaN    NaN    NaN       1.34   \n",
       "123       0.07   0.25   0.19       1.36   \n",
       "124        NaN    NaN    NaN       1.43   \n",
       "125       0.28   0.12   0.17       1.43   \n",
       "126        NaN    NaN    NaN       1.44   \n",
       "127       0.65   0.34   0.44       1.46   \n",
       "128        NaN    NaN    NaN       1.50   \n",
       "129        NaN    NaN    NaN       1.50   \n",
       "130        NaN    NaN    NaN       1.53   \n",
       "131        NaN    NaN    NaN       1.53   \n",
       "132        NaN    NaN    NaN       1.53   \n",
       "133        NaN    NaN    NaN       1.53   \n",
       "134        NaN    NaN    NaN       1.53   \n",
       "135       0.58   0.34   0.42       1.56   \n",
       "136       0.17   0.07   0.10       1.60   \n",
       "137       0.09   0.24   0.19       1.60   \n",
       "138       0.51   0.29   0.36       1.62   \n",
       "139        NaN    NaN    NaN       1.63   \n",
       "140        NaN    NaN    NaN       1.63   \n",
       "141        NaN    NaN    NaN       1.70   \n",
       "142        NaN    NaN    NaN       1.70   \n",
       "143        NaN    NaN    NaN       1.70   \n",
       "144        NaN    NaN    NaN       1.70   \n",
       "145       0.26   0.07   0.13       1.70   \n",
       "146       0.53   0.11   0.25       1.70   \n",
       "147        NaN    NaN    NaN       1.73   \n",
       "148        NaN    NaN    NaN       1.73   \n",
       "149        NaN    NaN    NaN       1.75   \n",
       "150        NaN    NaN    NaN       1.75   \n",
       "151        NaN    NaN    NaN       1.75   \n",
       "152       0.59   0.59   0.59       1.76   \n",
       "153        NaN    NaN    NaN       1.80   \n",
       "154       0.19   0.07   0.11       1.80   \n",
       "155       0.00   0.17   0.34       2.00   \n",
       "156        NaN    NaN    NaN       2.03   \n",
       "157        NaN    NaN    NaN       2.03   \n",
       "158        NaN    NaN    NaN       2.03   \n",
       "159        NaN    NaN    NaN       2.05   \n",
       "160        NaN    NaN    NaN       2.05   \n",
       "161        NaN    NaN    NaN       2.05   \n",
       "162       0.08   0.02   0.04       2.10   \n",
       "163        NaN    NaN    NaN       2.13   \n",
       "164        NaN    NaN    NaN       2.16   \n",
       "165        NaN    NaN    NaN       2.16   \n",
       "166       0.18   0.04   0.08       2.20   \n",
       "167        NaN    NaN    NaN       2.20   \n",
       "168        NaN    NaN    NaN       2.23   \n",
       "169        NaN    NaN    NaN       2.23   \n",
       "170        NaN    NaN    NaN       2.25   \n",
       "171        NaN    NaN    NaN       2.25   \n",
       "172        NaN    NaN    NaN       2.25   \n",
       "173        NaN    NaN    NaN       2.25   \n",
       "174        NaN    NaN    NaN       2.26   \n",
       "175       0.11   0.03   0.05       2.30   \n",
       "176        NaN    NaN    NaN       2.35   \n",
       "177        NaN    NaN    NaN       2.35   \n",
       "178       0.13   0.03   0.06       2.40   \n",
       "179       0.15   0.19   0.20       2.99   \n",
       "180       0.18   0.22   0.22       3.19   \n",
       "181       0.14   0.22   0.21       3.29   \n",
       "182       0.18   0.20   0.21       3.39   \n",
       "183       0.15   0.17   0.18       3.59   \n",
       "184       0.16   0.15   0.17       3.69   \n",
       "185       0.21   0.17   0.18       3.80   \n",
       "\n",
       "                                            Forcefield      Molecules  \\\n",
       "0                                              Lipid14       POPC:SOL   \n",
       "1                                           ECC-lipids       POPC:SOL   \n",
       "2                                              Lipid17  POPC:SOL:CHOL   \n",
       "3                                              Slipids       POPC:SOL   \n",
       "4                                  Poger GROMOS 53A6_L       DPPC:SOL   \n",
       "5                                  Poger GROMOS 53A6_L       DPPC:SOL   \n",
       "6                                              Slipids       POPE:SOL   \n",
       "7                                           ECC-lipids       POPC:SOL   \n",
       "8                                              Lipid17       POPC:SOL   \n",
       "9                                               OPLS3e       POPC:SOL   \n",
       "10                                          ECC-lipids       POPC:SOL   \n",
       "11                                             Lipid17  POPC:SOL:CHOL   \n",
       "12                                             Lipid17  POPC:SOL:CHOL   \n",
       "13                        Charmm-Drude polarizable2023       POPE:SOL   \n",
       "14                                         Slipids2020       POPC:SOL   \n",
       "15                                              MacRog  POPC:SOL:CHOL   \n",
       "16                                              MacRog  POPC:SOL:CHOL   \n",
       "17                                             Lipid17       POPC:SOL   \n",
       "18                                             Lipid17       POPC:SOL   \n",
       "19                                              Orange       POPC:SOL   \n",
       "20                                             Lipid17  POPC:SOL:CHOL   \n",
       "21                                              MacRog  POPC:SOL:CHOL   \n",
       "22    Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "23                                          ECC-lipids       POPC:SOL   \n",
       "24                                             Slipids   POPS:SOL:SOD   \n",
       "25                        Charmm-Drude polarizable2023       POPE:SOL   \n",
       "26                                         CHARMM36-UA       POPE:SOL   \n",
       "27                                         CHARMM36-UA       POPE:SOL   \n",
       "28    Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "29                                              MacRog  POPC:SOL:CHOL   \n",
       "30                                              MacRog  POPC:SOL:CHOL   \n",
       "31                                             Slipids   POPS:SOL:SOD   \n",
       "32               ECC-lipids, SPC water model, ECC-ions   POPS:SOL:SOD   \n",
       "33                                          GROMOS-CKP       POPE:SOL   \n",
       "34                                            CHARMM36       POPC:SOL   \n",
       "35                        Charmm-Drude polarizable2023       POPC:SOL   \n",
       "36                                             Slipids  POPC:SOL:CHOL   \n",
       "37                                             Slipids  POPC:SOL:CHOL   \n",
       "38                                             Slipids       POPC:SOL   \n",
       "39                                             Slipids       POPC:SOL   \n",
       "40                                             Lipid17  POPC:SOL:CHOL   \n",
       "41                                             Lipid17  POPC:SOL:CHOL   \n",
       "42                                          ECC-lipids       POPC:SOL   \n",
       "43   Poger GROMOS 53A6_L; Reaction Field for comput...       DPPC:SOL   \n",
       "44                                            CHARMM36       POPC:SOL   \n",
       "45                                            CHARMM36       POPC:SOL   \n",
       "46                                             Lipid14  POPC:CHOL:SOL   \n",
       "47                                             Slipids  POPC:SOL:CHOL   \n",
       "48                                              MacRog       POPC:SOL   \n",
       "49                                              MacRog       POPC:SOL   \n",
       "50                                              MacRog       POPC:SOL   \n",
       "51                                              MacRog       POPC:SOL   \n",
       "52                                             Slipids       POPC:SOL   \n",
       "53                                          ECC-lipids       POPC:SOL   \n",
       "54                                          ECC-lipids       POPC:SOL   \n",
       "55                                          ECC-lipids       POPC:SOL   \n",
       "56                                             Lipid14       POPC:SOL   \n",
       "57              GROMOS-CKP, GROMOS NH3 charges and PME   POPS:SOL:SOD   \n",
       "58                                              MacRog  POPC:SOL:CHOL   \n",
       "59                                              MacRog       POPC:SOL   \n",
       "60                                             Lipid14  POPC:CHOL:SOL   \n",
       "61         GROMOS-CKP, Berger/Chiu NH3 charges and PME   POPS:SOL:SOD   \n",
       "62   Poger GROMOS 53A6_L; Reaction Field for comput...       DPPC:SOL   \n",
       "63                                             Slipids  POPC:SOL:CHOL   \n",
       "64                                             Slipids  POPC:SOL:CHOL   \n",
       "65    Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "66                                             Slipids       POPC:SOL   \n",
       "67                                         Chiu Gromos       POPC:SOL   \n",
       "68                                          ECC-lipids       POPC:SOL   \n",
       "69                                      CHARMM36-LJPME       DPPC:SOL   \n",
       "70                                        Charmm-Drude       POPE:SOL   \n",
       "71                               Lipid17 and ff99 ions   POPS:SOL:SOD   \n",
       "72                                         CHARMM36-UA   POPS:SOL:SOD   \n",
       "73         GROMOS-CKP, Berger/Chiu NH3 charges and PME   POPS:SOL:SOD   \n",
       "74              GROMOS-CKP, GROMOS NH3 charges and PME   POPS:SOL:SOD   \n",
       "75                        Charmm-Drude polarizable2023       POPC:SOL   \n",
       "76                        Charmm-Drude polarizable2023       POPC:SOL   \n",
       "77                          Lipid14 with Verlet scheme       POPC:SOL   \n",
       "78                                              Berger       POPC:SOL   \n",
       "79                                           GAFFlipid       POPC:SOL   \n",
       "80                                            CHARMM36       POPC:SOL   \n",
       "81                                            CHARMM36       POPC:SOL   \n",
       "82                                        Charmm-Drude       POPC:SOL   \n",
       "83                                             Slipids  POPC:SOL:CHOL   \n",
       "84                                              Berger       POPC:SOL   \n",
       "85                                            CHARMM36       POPC:SOL   \n",
       "86                                            CHARMM36       POPC:SOL   \n",
       "87                                            CHARMM36       POPC:SOL   \n",
       "88                                            CHARMM36       POPC:SOL   \n",
       "89                                            CHARMM36       POPC:SOL   \n",
       "90                                            CHARMM36       POPC:SOL   \n",
       "91                                            CHARMM36       POPC:SOL   \n",
       "92                                            CHARMM36       POPC:SOL   \n",
       "93                                            CHARMM36       POPC:SOL   \n",
       "94                                              Berger       POPC:SOL   \n",
       "95                                            CHARMM36       POPC:SOL   \n",
       "96                                            CHARMM36       POPC:SOL   \n",
       "97                                            CHARMM36       POPC:SOL   \n",
       "98                                            CHARMM36       POPC:SOL   \n",
       "99                                            CHARMM36       POPC:SOL   \n",
       "100                                   CHARMM36 noNBFIX       POPC:SOL   \n",
       "101                                           CHARMM36       POPC:SOL   \n",
       "102                                           CHARMM36  POPC:CHOL:SOL   \n",
       "103                                           CHARMM36  POPC:CHOL:SOL   \n",
       "104                                           CHARMM36       POPC:SOL   \n",
       "105                                           CHARMM36       POPC:SOL   \n",
       "106                                             Berger  POPC:CHOL:SOL   \n",
       "107                                            Slipids       DPPC:SOL   \n",
       "108                                        CHARMM36-UA   POPS:SOL:SOD   \n",
       "109  CHARMM36 (center of mass removed independently...       POPC:SOL   \n",
       "110                                           CHARMM36       POPC:SOL   \n",
       "111                                           CHARMM36  POPC:CHOL:SOL   \n",
       "112                                           CHARMM36       POPC:SOL   \n",
       "113                                           CHARMM36       POPC:SOL   \n",
       "114                                           CHARMM36       POPC:SOL   \n",
       "115                                           CHARMM36       POPC:SOL   \n",
       "116                                           CHARMM36       POPC:SOL   \n",
       "117                                           CHARMM36       POPC:SOL   \n",
       "118   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "119                                           CHARMM36       SOL:POPE   \n",
       "120                                           CHARMM36       POPC:SOL   \n",
       "121                                           CHARMM36       POPC:SOL   \n",
       "122                                           CHARMM36       POPC:SOL   \n",
       "123                                         GROMOS-CKP       POPC:SOL   \n",
       "124                                           CHARMM36  POPC:CHOL:SOL   \n",
       "125                                            Lipid14  POPC:CHOL:SOL   \n",
       "126                                           CHARMM36       POPC:SOL   \n",
       "127                                           CHARMM36       POPC:SOL   \n",
       "128                                           CHARMM36       DPPC:SOL   \n",
       "129                                     Berger-DPPC-98       DPPC:SOL   \n",
       "130                                           CHARMM36  CHOL:POPC:SOL   \n",
       "131                                           CHARMM36  POPC:CHOL:SOL   \n",
       "132                                           CHARMM36  POPC:CHOL:SOL   \n",
       "133                                            Lipid17  POPC:SOL:CHOL   \n",
       "134                                            Lipid17  POPC:SOL:CHOL   \n",
       "135                                           CHARMM36       POPC:SOL   \n",
       "136                                             MacRog   POPS:SOL:SOD   \n",
       "137                                            Lipid17       POPE:SOL   \n",
       "138                                           CHARMM36       POPC:SOL   \n",
       "139                                            Slipids  POPC:SOL:CHOL   \n",
       "140                                            Slipids  POPC:SOL:CHOL   \n",
       "141  CHARMM36 (center of mass removed independently...       DPPC:SOL   \n",
       "142  CHARMM36 (center of mass removed independently...       DPPC:SOL   \n",
       "143                                          GAFFlipid       DPPC:SOL   \n",
       "144                                           CHARMM36       DPPC:SOL   \n",
       "145                                           CHARMM36   POPS:SOL:SOD   \n",
       "146                                           CHARMM36       SOL:POPE   \n",
       "147                                            Lipid17  POPC:SOL:CHOL   \n",
       "148                                            Slipids  POPC:SOL:CHOL   \n",
       "149                                            Slipids  POPC:SOL:CHOL   \n",
       "150                                            Slipids  POPC:SOL:CHOL   \n",
       "151                                            Slipids  POPC:SOL:CHOL   \n",
       "152                                             OpenFF       POPC:SOL   \n",
       "153                                           CHARMM36       DPPC:SOL   \n",
       "154                                             MacRog   POPS:SOL:SOD   \n",
       "155                                           Charmm36       SM16:SOL   \n",
       "156                                             MacRog  POPC:SOL:CHOL   \n",
       "157                                             MacRog  POPC:SOL:CHOL   \n",
       "158                                             MacRog  POPC:SOL:CHOL   \n",
       "159                                             MacRog  POPC:SOL:CHOL   \n",
       "160                                             MacRog  POPC:SOL:CHOL   \n",
       "161                                             MacRog  POPC:SOL:CHOL   \n",
       "162                              Lipid17 and Dang ions   POPS:SOL:SOD   \n",
       "163                                           CHARMM36  POPC:CHOL:SOL   \n",
       "164                                           CHARMM36       DPPC:SOL   \n",
       "165                                           CHARMM36       DPPC:SOL   \n",
       "166                                           CHARMM36   POPS:SOL:SOD   \n",
       "167                   OPLSAA-compatible Berger-DPPC-06       DPPC:SOL   \n",
       "168                                           CHARMM36  POPC:CHOL:SOL   \n",
       "169                                           CHARMM36  POPC:CHOL:SOL   \n",
       "170                                            Lipid17  POPC:SOL:CHOL   \n",
       "171                                           CHARMM36  POPC:CHOL:SOL   \n",
       "172                                           CHARMM36  POPC:CHOL:SOL   \n",
       "173                                           CHARMM36  POPC:CHOL:SOL   \n",
       "174                                           CHARMM36       DPPC:SOL   \n",
       "175                                             Berger   POPS:SOL:SOD   \n",
       "176                                            Lipid17  POPC:SOL:CHOL   \n",
       "177                                            Lipid17  POPC:SOL:CHOL   \n",
       "178                                             Berger   POPS:SOL:SOD   \n",
       "179                                           CHARMM36  CHOL:POPC:SOL   \n",
       "180                                            Slipids  CHOL:POPC:SOL   \n",
       "181                                            Lipid14  POPC:CHOL:SOL   \n",
       "182                                            slipids  CHOL:POPC:SOL   \n",
       "183                                           CHARMM36  POPC:CHOL:SOL   \n",
       "184                                           CHARMM36  CHOL:POPC:SOL   \n",
       "185                                             AMOEBA       POPE:SOL   \n",
       "\n",
       "    Number of molecules  Temperature   ID  \n",
       "0             (72:2234)       303.00  154  \n",
       "1            (128:6400)       313.00  360  \n",
       "2          (64:4000:16)       298.15  662  \n",
       "3            (122:4880)       303.00  376  \n",
       "4            (128:5841)       323.00  365  \n",
       "5            (128:5841)       323.00  593  \n",
       "6           (500:25000)       310.00  414  \n",
       "7            (128:6400)       313.00  103  \n",
       "8             (64:3200)       298.15  715  \n",
       "9            (200:8859)       300.00    1  \n",
       "10           (128:6400)       313.00   93  \n",
       "11     (1024:64000:256)       298.15  667  \n",
       "12       (256:16000:64)       298.15  666  \n",
       "13            (72:2304)       308.00  750  \n",
       "14           (128:5120)       303.00  591  \n",
       "15     (1024:64000:256)       298.15  677  \n",
       "16       (256:16000:64)       298.15  706  \n",
       "17         (1024:51200)       298.15  684  \n",
       "18          (256:12800)       298.15  657  \n",
       "19            (72:2880)       298.00   38  \n",
       "20          (64:3600:8)       298.15  680  \n",
       "21          (64:3600:8)       298.15  665  \n",
       "22        (110:18:8481)       298.00  589  \n",
       "23           (128:6400)       313.00  127  \n",
       "24       (128:4480:128)       298.00  529  \n",
       "25            (72:2304)       308.00  747  \n",
       "26          (336:15254)       310.00  352  \n",
       "27          (336:15254)       310.00  233  \n",
       "28         (84:44:6794)       298.00  206  \n",
       "29     (1024:57600:128)       298.15  660  \n",
       "30       (256:14400:32)       298.15  695  \n",
       "31       (128:4480:128)       298.00  338  \n",
       "32         (72:3600:72)       298.00  443  \n",
       "33          (500:25000)       310.00  400  \n",
       "34         (1024:51200)       293.15   76  \n",
       "35            (72:2239)       303.00  748  \n",
       "36     (1024:57600:128)       298.15  697  \n",
       "37       (256:14400:32)       298.15  681  \n",
       "38         (1024:51200)       298.15  696  \n",
       "39          (512:23943)       298.00  617  \n",
       "40     (1024:57600:128)       298.15  663  \n",
       "41       (256:14400:32)       298.15  689  \n",
       "42           (128:6400)       313.00  595  \n",
       "43           (128:5841)       323.00  267  \n",
       "44          (256:12800)       293.15  532  \n",
       "45            (64:3200)       293.15  520  \n",
       "46        (108:20:3968)       303.00  369  \n",
       "47          (64:3600:8)       298.15  672  \n",
       "48           (128:5120)       300.00  457  \n",
       "49            (64:3200)       298.15  674  \n",
       "50          (288:14400)       298.00   63  \n",
       "51          (256:12800)       298.15  675  \n",
       "52          (256:12800)       298.15  708  \n",
       "53           (128:6400)       300.00  573  \n",
       "54           (128:6400)       313.00  204  \n",
       "55           (128:6400)       313.00  405  \n",
       "56            (72:2234)       313.00  584  \n",
       "57       (128:4480:128)       298.00  473  \n",
       "58         (64:4000:16)       298.15  702  \n",
       "59         (1024:51200)       298.15  658  \n",
       "60         (120:8:3968)       303.00  566  \n",
       "61       (128:4480:128)       298.00  535  \n",
       "62           (128:5841)       323.00  545  \n",
       "63       (256:16000:64)       298.15  687  \n",
       "64     (1024:64000:256)       298.15  691  \n",
       "65         (120:8:7290)       298.00  305  \n",
       "66            (64:3200)       298.15  664  \n",
       "67           (128:3552)       298.00  422  \n",
       "68           (128:6400)       300.00   43  \n",
       "69           (288:8928)       323.00  728  \n",
       "70           (144:5040)       310.00  731  \n",
       "71         (72:3600:72)       298.00  521  \n",
       "72       (128:4480:128)       298.00  263  \n",
       "73       (128:4480:128)       298.00  597  \n",
       "74       (128:4480:128)       298.00  425  \n",
       "75            (72:2239)       303.00  749  \n",
       "76            (72:2239)       303.00  752  \n",
       "77           (128:5120)       298.15   30  \n",
       "78          (256:10342)       303.00  151  \n",
       "79           (126:3948)       303.00  602  \n",
       "80          (256:12800)       303.15  551  \n",
       "81         (1024:51200)       303.15   47  \n",
       "82           (128:6400)       303.00  734  \n",
       "83         (64:4000:16)       298.15  692  \n",
       "84          (256:10342)       300.00  115  \n",
       "85           (128:5120)       303.00   98  \n",
       "86           (128:4040)       303.00  224  \n",
       "87           (128:5120)       303.00  554  \n",
       "88           (128:5120)       303.00  361  \n",
       "89           (128:4040)       303.00  310  \n",
       "90           (128:5120)       303.00  462  \n",
       "91           (128:5120)       303.00   99  \n",
       "92           (128:4040)       303.00  281  \n",
       "93            (64:3200)       303.15  316  \n",
       "94           (128:7290)       298.00  497  \n",
       "95           (128:5120)       303.00  123  \n",
       "96           (128:5120)       303.00  301  \n",
       "97           (128:4040)       303.00  541  \n",
       "98           (122:4880)       303.00  433  \n",
       "99           (128:5120)       303.00  428  \n",
       "100          (200:9000)       303.00   90  \n",
       "101          (128:5120)       303.00   70  \n",
       "102    (1024:128:57600)       298.15  426  \n",
       "103      (256:32:14400)       298.15  119  \n",
       "104        (1024:51200)       313.15  504  \n",
       "105         (256:12800)       313.15  598  \n",
       "106     (256:256:20480)       303.00   59  \n",
       "107          (128:3840)       323.00  463  \n",
       "108      (128:4480:128)       298.00  367  \n",
       "109           (72:2239)       303.00  144  \n",
       "110          (128:5120)       303.15  563  \n",
       "111         (64:8:3600)       298.15  109  \n",
       "112        (1024:51200)       298.15  701  \n",
       "113          (200:8880)       300.00  164  \n",
       "114          (256:9767)       300.00  558  \n",
       "115         (256:12800)       298.15  710  \n",
       "116          (200:9000)       313.00  512  \n",
       "117           (64:3200)       313.15  396  \n",
       "118       (64:64:10314)       298.00  299  \n",
       "119          (5760:144)       310.00  430  \n",
       "120          (128:5120)       303.00  612  \n",
       "121         (256:12800)       323.15  325  \n",
       "122        (1024:51200)       323.15  104  \n",
       "123         (500:25000)       298.00  202  \n",
       "124    (1024:256:64000)       298.15   88  \n",
       "125        (84:44:3968)       303.00  421  \n",
       "126           (64:3200)       323.15  547  \n",
       "127           (64:3200)       298.15  678  \n",
       "128         (512:20480)       325.00   87  \n",
       "129           (72:2880)       323.00   41  \n",
       "130       (24:100:4960)       303.00  610  \n",
       "131      (256:64:16000)       298.15   72  \n",
       "132        (64:16:4000)       298.15  525  \n",
       "133     (256:20800:160)       298.15  694  \n",
       "134    (1024:83200:640)       298.15  673  \n",
       "135           (64:3200)       298.15  546  \n",
       "136      (128:4480:128)       298.00   26  \n",
       "137         (500:25000)       310.00  195  \n",
       "138           (72:2242)       303.00  533  \n",
       "139    (1024:83200:640)       298.15  670  \n",
       "140     (256:20800:160)       298.15  668  \n",
       "141           (72:2188)       325.00  199  \n",
       "142           (72:2880)       325.00  171  \n",
       "143           (72:2197)       323.00  390  \n",
       "144           (72:2189)       323.00  319  \n",
       "145      (128:4480:128)       298.00    5  \n",
       "146         (25000:500)       310.00   67  \n",
       "147        (64:5200:40)       298.15  688  \n",
       "148        (64:5200:40)       298.15  661  \n",
       "149        (64:6000:56)       298.15  703  \n",
       "150    (1024:96000:896)       298.15  682  \n",
       "151     (256:24000:224)       298.15  712  \n",
       "152          (128:5000)       300.00  761  \n",
       "153           (72:2880)       325.00  438  \n",
       "154      (128:4480:128)       298.00  292  \n",
       "155          (200:9000)       328.15  765  \n",
       "156    (1024:83200:640)       298.15  698  \n",
       "157        (64:5200:40)       298.15  716  \n",
       "158     (256:20800:160)       298.15  679  \n",
       "159     (256:24000:224)       298.15  699  \n",
       "160    (1024:96000:896)       298.15  671  \n",
       "161        (64:6000:56)       298.15  704  \n",
       "162        (72:3600:72)       298.00  483  \n",
       "163    (1024:640:83200)       298.15  550  \n",
       "164        (1024:51200)       333.15  254  \n",
       "165         (256:12800)       333.15  309  \n",
       "166      (128:4480:128)       298.00  106  \n",
       "167           (72:2880)       323.00  472  \n",
       "168        (64:40:5200)       298.15  620  \n",
       "169     (256:160:20800)       298.15  275  \n",
       "170    (1024:96000:896)       298.15  717  \n",
       "171    (1024:896:96000)       298.15  543  \n",
       "172        (64:56:6000)       298.15   91  \n",
       "173     (256:224:24000)       298.15  166  \n",
       "174           (64:3200)       333.15   27  \n",
       "175      (128:4480:128)       298.00  480  \n",
       "176     (256:24000:224)       298.15  714  \n",
       "177        (64:6000:56)       298.15  707  \n",
       "178      (128:4480:128)       298.00  502  \n",
       "179        (80:80:4496)       303.00    9  \n",
       "180      (122:122:9760)       303.00  250  \n",
       "181        (64:64:3968)       303.00   85  \n",
       "182     (256:256:20334)       298.00   82  \n",
       "183        (80:80:7200)       303.00  451  \n",
       "184      (122:122:9760)       303.00   13  \n",
       "185           (72:2880)       310.00  730  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "Fragments = ['total','tails','headgroup','FormFactor']\n",
    "\n",
    "for SortBasedOn in Fragments:\n",
    "    #print(SortBasedOn)\n",
    "\n",
    "    print('Sorted based on ', SortBasedOn, ' quality')\n",
    "    \n",
    "    FFrankingPath = databankPath + '/Data/Ranking/SYSTEM_' + SortBasedOn + '_Ranking.json'\n",
    "    \n",
    "    with open(FFrankingPath) as json_file:\n",
    "        FFranking = json.load(json_file)\n",
    "    json_file.close()\n",
    "\n",
    "    ShowTable(FFranking,'TotalQuality')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Show ranking separately for each lipid based on total, sn-1, sn-2, or headgroup quality"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Quality of total  of  POPC\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
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       "    }\n",
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       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.87</td>\n",
       "      <td>0.85</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.83</td>\n",
       "      <td>OPLS3e</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8859)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.82</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.78</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.84</td>\n",
       "      <td>0.82</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(512:23943)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.72</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.69</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.89</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.68</td>\n",
       "      <td>Slipids2020</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.68</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.68</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>674</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.74</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.64</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.55</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.64</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.78</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.48</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.61</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(288:14400)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.48</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.61</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.61</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>0.74</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.60</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.60</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.60</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.60</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.60</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.59</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>OpenFF</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5000)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.58</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>0.88</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.58</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>0.71</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>0.43</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.89</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.55</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.55</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>0.83</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.54</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>43</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>0.40</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.54</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.52</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>541</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.52</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(52:76:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>0.40</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>428</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36 noNBFIX</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>0.49</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>0.44</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.48</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:9767)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.47</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>701</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.47</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8880)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>0.82</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>0.33</td>\n",
       "      <td>0.36</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.45</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>0.29</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>0.34</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.44</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>678</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.43</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(126:3948)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>0.39</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.43</td>\n",
       "      <td>Lipid14 with Verlet scheme</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>0.32</td>\n",
       "      <td>0.36</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.42</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>0.24</td>\n",
       "      <td>0.23</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.38</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>612</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.37</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>0.33</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.36</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2242)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.35</td>\n",
       "      <td>Orange</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>0.25</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.28</td>\n",
       "      <td>Chiu Gromos</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.19</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.13</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(50:78:5782)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>71</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.01</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26280:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>58</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.01</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:POPG:SOL:SOD</td>\n",
       "      <td>(150:150:31572:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>503</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>lipid17ecc</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26265:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>429</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>74</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>lipid17ecc</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(150:150:29865:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>146</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:POPG:SOD:SOL</td>\n",
       "      <td>(128:128:128:12800)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>307</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>lipid17</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26265:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>317</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>77</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(150:150:31500:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>592</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total  \\\n",
       "0   0.87  0.85       0.76   0.83   \n",
       "1   0.86  0.82       0.65   0.78   \n",
       "2   0.84  0.82       0.61   0.76   \n",
       "3   0.70  0.92       0.58   0.73   \n",
       "4   0.70  0.76       0.70   0.72   \n",
       "5   0.70  0.76       0.63   0.69   \n",
       "6   0.63  0.89       0.54   0.69   \n",
       "7   0.68  0.86       0.51   0.68   \n",
       "8   0.65  0.73       0.67   0.68   \n",
       "9   0.70  0.73       0.62   0.68   \n",
       "10  0.86  0.55       0.58   0.66   \n",
       "11  0.73  0.52       0.74   0.66   \n",
       "12  0.54  0.69       0.70   0.64   \n",
       "13  0.55  0.83       0.54   0.64   \n",
       "14  0.78  0.58       0.52   0.62   \n",
       "15  0.76  0.51       0.59   0.62   \n",
       "16  0.51  0.66       0.68   0.62   \n",
       "17  0.53  0.64       0.68   0.62   \n",
       "18  0.48  0.72       0.64   0.61   \n",
       "19  0.48  0.67       0.68   0.61   \n",
       "20  0.51  0.65       0.67   0.61   \n",
       "21  0.74  0.42       0.65   0.60   \n",
       "22  0.47  0.65       0.69   0.60   \n",
       "23  0.60  0.57       0.63   0.60   \n",
       "24  0.60  0.49       0.71   0.60   \n",
       "25  0.77  0.55       0.47   0.60   \n",
       "26  0.65  0.57       0.56   0.59   \n",
       "27  0.73  0.45       0.59   0.59   \n",
       "28  0.73  0.47       0.53   0.58   \n",
       "29  0.88  0.84       0.01   0.58   \n",
       "30  0.71  0.46       0.54   0.57   \n",
       "31  0.73  0.41       0.56   0.57   \n",
       "32  0.41  0.60       0.67   0.56   \n",
       "33  0.43  0.55       0.69   0.56   \n",
       "34  0.42  0.57       0.68   0.56   \n",
       "35  0.76  0.89       0.01   0.55   \n",
       "36  0.41  0.57       0.67   0.55   \n",
       "37  0.41  0.57       0.66   0.55   \n",
       "38  0.83  0.78       0.02   0.55   \n",
       "39  0.54  0.43       0.65   0.54   \n",
       "40  0.40  0.53       0.68   0.54   \n",
       "41  0.42  0.57       0.62   0.53   \n",
       "42  0.41  0.49       0.67   0.52   \n",
       "43  0.36  0.67       0.54   0.52   \n",
       "44  0.40  0.48       0.67   0.51   \n",
       "45  0.47  0.45       0.61   0.51   \n",
       "46  0.41  0.44       0.69   0.51   \n",
       "47  0.49  0.53       0.50   0.51   \n",
       "48  0.35  0.48       0.65   0.49   \n",
       "49  0.44  0.39       0.64   0.49   \n",
       "50  0.36  0.40       0.67   0.48   \n",
       "51  0.37  0.38       0.67   0.47   \n",
       "52  0.35  0.40       0.68   0.47   \n",
       "53  0.82  0.50       0.03   0.45   \n",
       "54  0.33  0.36       0.66   0.45   \n",
       "55  0.29  0.53       0.52   0.45   \n",
       "56  0.34  0.34       0.65   0.44   \n",
       "57  0.13  0.53       0.64   0.43   \n",
       "58  0.39  0.29       0.62   0.43   \n",
       "59  0.32  0.36       0.58   0.42   \n",
       "60  0.18  0.38       0.65   0.40   \n",
       "61  0.24  0.23       0.66   0.38   \n",
       "62  0.37  0.71       0.03   0.37   \n",
       "63  0.33  0.25       0.51   0.36   \n",
       "64  0.36  0.60       0.08   0.35   \n",
       "65  0.25  0.42       0.17   0.28   \n",
       "66  0.07  0.43       0.07   0.19   \n",
       "67  0.17  0.24       0.07   0.16   \n",
       "68  0.27  0.12       0.06   0.15   \n",
       "69  0.08  0.26       0.10   0.15   \n",
       "70  0.12  0.18       0.08   0.13   \n",
       "71   NaN   NaN       0.01   0.01   \n",
       "72   NaN   NaN       0.01   0.01   \n",
       "73   NaN   NaN       0.00   0.00   \n",
       "74   NaN   NaN       0.00   0.00   \n",
       "75   NaN   NaN       0.00   0.00   \n",
       "76   NaN   NaN       0.00   0.00   \n",
       "77   NaN   NaN       0.00   0.00   \n",
       "\n",
       "                                           Forcefield          Molecules  \\\n",
       "0                                              OPLS3e           POPC:SOL   \n",
       "1                                             Slipids           POPC:SOL   \n",
       "2                                             Slipids           POPC:SOL   \n",
       "3                                             Slipids           POPC:SOL   \n",
       "4                                              MacRog           POPC:SOL   \n",
       "5                                              MacRog           POPC:SOL   \n",
       "6                                             Slipids           POPC:SOL   \n",
       "7                                         Slipids2020           POPC:SOL   \n",
       "8                                              MacRog           POPC:SOL   \n",
       "9                                              MacRog           POPC:SOL   \n",
       "10                                            Lipid14      POPC:CHOL:SOL   \n",
       "11                                            Slipids      CHOL:POPC:SOL   \n",
       "12                                           CHARMM36           POPC:SOL   \n",
       "13                                            Slipids           POPC:SOL   \n",
       "14                       Charmm-Drude polarizable2023           POPC:SOL   \n",
       "15                                            Lipid14      POPC:CHOL:SOL   \n",
       "16                                           CHARMM36           POPC:SOL   \n",
       "17                                           CHARMM36           POPC:SOL   \n",
       "18                                             MacRog           POPC:SOL   \n",
       "19                                           CHARMM36           POPC:SOL   \n",
       "20                                           CHARMM36           POPC:SOL   \n",
       "21                                         ECC-lipids           POPC:SOL   \n",
       "22                                           CHARMM36           POPC:SOL   \n",
       "23                       Charmm-Drude polarizable2023           POPC:SOL   \n",
       "24                                            slipids      CHOL:POPC:SOL   \n",
       "25                                            Lipid17           POPC:SOL   \n",
       "26                                            Lipid14      POPC:CHOL:SOL   \n",
       "27                                             OpenFF           POPC:SOL   \n",
       "28                                            Lipid17           POPC:SOL   \n",
       "29                                             Berger           POPC:SOL   \n",
       "30                                            Lipid17           POPC:SOL   \n",
       "31                                            Lipid14           POPC:SOL   \n",
       "32                                           CHARMM36           POPC:SOL   \n",
       "33                                           CHARMM36           POPC:SOL   \n",
       "34                                           CHARMM36           POPC:SOL   \n",
       "35                                             Berger           POPC:SOL   \n",
       "36                                           CHARMM36           POPC:SOL   \n",
       "37                                           CHARMM36           POPC:SOL   \n",
       "38                                             Berger           POPC:SOL   \n",
       "39                                         ECC-lipids           POPC:SOL   \n",
       "40                                           CHARMM36           POPC:SOL   \n",
       "41                                           CHARMM36      CHOL:POPC:SOL   \n",
       "42                                           CHARMM36           POPC:SOL   \n",
       "43                                            Lipid14      POPC:CHOL:SOL   \n",
       "44                                           CHARMM36           POPC:SOL   \n",
       "45                                           CHARMM36      POPC:CHOL:SOL   \n",
       "46                                   CHARMM36 noNBFIX           POPC:SOL   \n",
       "47                       Charmm-Drude polarizable2023           POPC:SOL   \n",
       "48  CHARMM36 (center of mass removed independently...           POPC:SOL   \n",
       "49                                           CHARMM36      CHOL:POPC:SOL   \n",
       "50                                           CHARMM36           POPC:SOL   \n",
       "51                                           CHARMM36           POPC:SOL   \n",
       "52                                           CHARMM36           POPC:SOL   \n",
       "53   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "54                                           CHARMM36           POPC:SOL   \n",
       "55                                       Charmm-Drude           POPC:SOL   \n",
       "56                                           CHARMM36           POPC:SOL   \n",
       "57                                          GAFFlipid           POPC:SOL   \n",
       "58                         Lipid14 with Verlet scheme           POPC:SOL   \n",
       "59                                           CHARMM36           POPC:SOL   \n",
       "60                                            Lipid14      POPC:CHOL:SOL   \n",
       "61                                           CHARMM36           POPC:SOL   \n",
       "62   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "63                                           CHARMM36           POPC:SOL   \n",
       "64                                             Orange           POPC:SOL   \n",
       "65                                        Chiu Gromos           POPC:SOL   \n",
       "66                                         GROMOS-CKP           POPC:SOL   \n",
       "67   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "68                                             Berger      POPC:CHOL:SOL   \n",
       "69   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "70   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "71                                           CHARMM36  POPG:POPC:SOL:SOD   \n",
       "72                                            Lipid17  POPC:POPG:SOL:SOD   \n",
       "73                                         lipid17ecc  POPG:POPC:SOL:SOD   \n",
       "74                                         lipid17ecc  POPG:POPC:SOL:SOD   \n",
       "75                                            Slipids  POPC:POPG:SOD:SOL   \n",
       "76                                            lipid17  POPG:POPC:SOL:SOD   \n",
       "77                                           CHARMM36  POPG:POPC:SOL:SOD   \n",
       "\n",
       "     Number of molecules  Temperature   ID  \n",
       "0             (200:8859)       300.00    1  \n",
       "1             (122:4880)       303.00  376  \n",
       "2            (512:23943)       298.00  617  \n",
       "3           (1024:51200)       298.15  696  \n",
       "4           (1024:51200)       298.15  658  \n",
       "5             (128:5120)       300.00  457  \n",
       "6            (256:12800)       298.15  708  \n",
       "7             (128:5120)       303.00  591  \n",
       "8            (256:12800)       298.15  675  \n",
       "9              (64:3200)       298.15  674  \n",
       "10          (120:8:3968)       303.00  566  \n",
       "11        (122:122:9760)       303.00  250  \n",
       "12            (128:5120)       303.00  462  \n",
       "13             (64:3200)       298.15  664  \n",
       "14             (72:2239)       303.00  748  \n",
       "15         (108:20:3968)       303.00  369  \n",
       "16            (128:5120)       303.00  554  \n",
       "17            (128:5120)       303.00  361  \n",
       "18           (288:14400)       298.00   63  \n",
       "19            (128:5120)       303.00   98  \n",
       "20            (128:4040)       303.00  224  \n",
       "21            (128:6400)       300.00  573  \n",
       "22            (128:4040)       303.00  281  \n",
       "23             (72:2239)       303.00  752  \n",
       "24       (256:256:20334)       298.00   82  \n",
       "25             (64:3200)       298.15  715  \n",
       "26          (64:64:3968)       303.00   85  \n",
       "27            (128:5000)       300.00  761  \n",
       "28           (256:12800)       298.15  657  \n",
       "29           (256:10342)       300.00  115  \n",
       "30          (1024:51200)       298.15  684  \n",
       "31             (72:2234)       303.00  154  \n",
       "32            (122:4880)       303.00  433  \n",
       "33            (128:5120)       303.00  123  \n",
       "34            (128:5120)       303.00   99  \n",
       "35           (256:10342)       303.00  151  \n",
       "36            (128:4040)       303.00  310  \n",
       "37            (128:5120)       303.00   70  \n",
       "38            (128:7290)       298.00  497  \n",
       "39            (128:6400)       300.00   43  \n",
       "40            (128:5120)       303.00  301  \n",
       "41          (80:80:4496)       303.00    9  \n",
       "42            (128:4040)       303.00  541  \n",
       "43          (52:76:3968)       303.00  490  \n",
       "44            (128:5120)       303.00  428  \n",
       "45          (80:80:7200)       303.00  451  \n",
       "46            (200:9000)       303.00   90  \n",
       "47             (72:2239)       303.00  749  \n",
       "48             (72:2239)       303.00  144  \n",
       "49        (122:122:9760)       303.00   13  \n",
       "50            (256:9767)       300.00  558  \n",
       "51          (1024:51200)       298.15  701  \n",
       "52            (200:8880)       300.00  164  \n",
       "53          (120:8:7290)       298.00  305  \n",
       "54           (256:12800)       298.15  710  \n",
       "55            (128:6400)       303.00  734  \n",
       "56             (64:3200)       298.15  678  \n",
       "57            (126:3948)       303.00  602  \n",
       "58            (128:5120)       298.15   30  \n",
       "59             (64:3200)       298.15  546  \n",
       "60          (84:44:3968)       303.00  421  \n",
       "61            (128:5120)       303.00  612  \n",
       "62         (110:18:8481)       298.00  589  \n",
       "63             (72:2242)       303.00  533  \n",
       "64             (72:2880)       298.00   38  \n",
       "65            (128:3552)       298.00  422  \n",
       "66           (500:25000)       298.00  202  \n",
       "67         (64:64:10314)       298.00  299  \n",
       "68       (256:256:20480)       303.00   59  \n",
       "69          (84:44:6794)       298.00  206  \n",
       "70          (50:78:5782)       298.00   15  \n",
       "71     (88:350:26280:88)       298.00   58  \n",
       "72   (150:150:31572:150)       298.00  503  \n",
       "73     (88:350:26265:88)       298.00  429  \n",
       "74   (150:150:29865:150)       298.00  146  \n",
       "75   (128:128:128:12800)       298.00  307  \n",
       "76     (88:350:26265:88)       298.00  317  \n",
       "77   (150:150:31500:150)       298.00  592  "
      ]
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     "text": [
      "Quality of total  of  POPG\n"
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       "      <th>sn-1</th>\n",
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       "      <th>0</th>\n",
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       "      <td>0.23</td>\n",
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       "      <td>POPG:SOL:SOD</td>\n",
       "      <td>(288:10664:288)</td>\n",
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       "   sn-1  sn-2  headgroup  total Forcefield     Molecules Number of molecules  \\\n",
       "0   0.1  0.48       0.12   0.23    Slipids  POPG:SOL:SOD     (288:10664:288)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0        298.0  207  "
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      "Quality of total  of  POPS\n"
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       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.50</td>\n",
       "      <td>ECC-lipids, SPC water model, ECC-ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>443</td>\n",
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       "      <th>1</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.44</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
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       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>597</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.41</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>425</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.61</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.13</td>\n",
       "      <td>0.41</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>473</td>\n",
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       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.33</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>535</td>\n",
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       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.18</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>529</td>\n",
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       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.17</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>263</td>\n",
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       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.03</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.17</td>\n",
       "      <td>Lipid17 and ff99 ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>521</td>\n",
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       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>338</td>\n",
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       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.06</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.13</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>5</td>\n",
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       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.13</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>367</td>\n",
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       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.11</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>292</td>\n",
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       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.10</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>26</td>\n",
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       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>106</td>\n",
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       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.13</td>\n",
       "      <td>0.06</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>502</td>\n",
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       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.05</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>480</td>\n",
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       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.04</td>\n",
       "      <td>Lipid17 and Dang ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>483</td>\n",
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       "    sn-1  sn-2  headgroup  total                                   Forcefield  \\\n",
       "0   0.64  0.69       0.16   0.50        ECC-lipids, SPC water model, ECC-ions   \n",
       "1   0.63  0.47       0.21   0.44  GROMOS-CKP, Berger/Chiu NH3 charges and PME   \n",
       "2   0.56  0.53       0.15   0.41       GROMOS-CKP, GROMOS NH3 charges and PME   \n",
       "3   0.61  0.49       0.13   0.41       GROMOS-CKP, GROMOS NH3 charges and PME   \n",
       "4   0.35  0.43       0.20   0.33  GROMOS-CKP, Berger/Chiu NH3 charges and PME   \n",
       "5   0.16  0.26       0.11   0.18                                      Slipids   \n",
       "6   0.11  0.14       0.26   0.17                                  CHARMM36-UA   \n",
       "7   0.03  0.34       0.14   0.17                        Lipid17 and ff99 ions   \n",
       "8   0.10  0.24       0.14   0.16                                      Slipids   \n",
       "9   0.06  0.08       0.26   0.13                                     CHARMM36   \n",
       "10  0.07  0.10       0.22   0.13                                  CHARMM36-UA   \n",
       "11  0.07  0.08       0.19   0.11                                       MacRog   \n",
       "12  0.08  0.06       0.17   0.10                                       MacRog   \n",
       "13  0.01  0.06       0.18   0.08                                     CHARMM36   \n",
       "14  0.01  0.04       0.13   0.06                                       Berger   \n",
       "15  0.02  0.04       0.11   0.05                                       Berger   \n",
       "16  0.01  0.04       0.08   0.04                        Lipid17 and Dang ions   \n",
       "\n",
       "       Molecules Number of molecules  Temperature   ID  \n",
       "0   POPS:SOL:SOD        (72:3600:72)        298.0  443  \n",
       "1   POPS:SOL:SOD      (128:4480:128)        298.0  597  \n",
       "2   POPS:SOL:SOD      (128:4480:128)        298.0  425  \n",
       "3   POPS:SOL:SOD      (128:4480:128)        298.0  473  \n",
       "4   POPS:SOL:SOD      (128:4480:128)        298.0  535  \n",
       "5   POPS:SOL:SOD      (128:4480:128)        298.0  529  \n",
       "6   POPS:SOL:SOD      (128:4480:128)        298.0  263  \n",
       "7   POPS:SOL:SOD        (72:3600:72)        298.0  521  \n",
       "8   POPS:SOL:SOD      (128:4480:128)        298.0  338  \n",
       "9   POPS:SOL:SOD      (128:4480:128)        298.0    5  \n",
       "10  POPS:SOL:SOD      (128:4480:128)        298.0  367  \n",
       "11  POPS:SOL:SOD      (128:4480:128)        298.0  292  \n",
       "12  POPS:SOL:SOD      (128:4480:128)        298.0   26  \n",
       "13  POPS:SOL:SOD      (128:4480:128)        298.0  106  \n",
       "14  POPS:SOL:SOD      (128:4480:128)        298.0  502  \n",
       "15  POPS:SOL:SOD      (128:4480:128)        298.0  480  \n",
       "16  POPS:SOL:SOD        (72:3600:72)        298.0  483  "
      ]
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     "text": [
      "Quality of total  of  POPE\n"
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
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       "      <th>1</th>\n",
       "      <td>0.83</td>\n",
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       "      <td>400</td>\n",
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       "      <th>2</th>\n",
       "      <td>0.74</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.30</td>\n",
       "      <td>0.53</td>\n",
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       "      <td>750</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.79</td>\n",
       "      <td>0.77</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.52</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>414</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.52</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>86</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.87</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.49</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.48</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>349</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.48</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>751</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.46</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>482</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.44</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(5760:144)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.32</td>\n",
       "      <td>0.38</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.57</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.37</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.29</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(144:5040)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(25000:500)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>67</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.19</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>195</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.23</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.18</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>730</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total                    Forcefield Molecules  \\\n",
       "0   0.80  0.58       0.30   0.56  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "1   0.83  0.48       0.29   0.53                    GROMOS-CKP  POPE:SOL   \n",
       "2   0.74  0.56       0.30   0.53  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "3   0.79  0.77       0.01   0.52                       Slipids  POPE:SOL   \n",
       "4   0.66  0.71       0.18   0.52                GROMOS 43A1-S3  POPE:SOL   \n",
       "5   0.87  0.57       0.10   0.51                       Slipids  POPE:SOL   \n",
       "6   0.86  0.57       0.10   0.51                       Slipids  POPE:SOL   \n",
       "7   0.77  0.49       0.22   0.49                    GROMOS-CKP  POPE:SOL   \n",
       "8   0.52  0.72       0.20   0.48                GROMOS 43A1-S3  POPE:SOL   \n",
       "9   0.60  0.54       0.28   0.48  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "10  0.63  0.49       0.27   0.46                    GROMOS-CKP  POPE:SOL   \n",
       "11  0.52  0.27       0.54   0.44                      CHARMM36  SOL:POPE   \n",
       "12  0.56  0.26       0.32   0.38                   CHARMM36-UA  POPE:SOL   \n",
       "13  0.57  0.28       0.27   0.37                   CHARMM36-UA  POPE:SOL   \n",
       "14  0.53  0.27       0.06   0.29                  Charmm-Drude  POPE:SOL   \n",
       "15  0.14  0.07       0.53   0.25                      CHARMM36  SOL:POPE   \n",
       "16  0.12  0.35       0.09   0.19                       Lipid17  POPE:SOL   \n",
       "17  0.10  0.23       0.21   0.18                        AMOEBA  POPE:SOL   \n",
       "\n",
       "   Number of molecules  Temperature   ID  \n",
       "0            (72:2304)        308.0  747  \n",
       "1          (500:25000)        310.0  400  \n",
       "2            (72:2304)        308.0  750  \n",
       "3          (500:25000)        310.0  414  \n",
       "4           (128:3552)        313.0   86  \n",
       "5          (336:13460)        310.0   29  \n",
       "6          (336:13460)        310.0   74  \n",
       "7           (128:3552)        313.0  328  \n",
       "8           (128:3552)        313.0  349  \n",
       "9            (72:2304)        308.0  751  \n",
       "10          (128:3552)        313.0  482  \n",
       "11          (5760:144)        310.0  430  \n",
       "12         (336:15254)        310.0  352  \n",
       "13         (336:15254)        310.0  233  \n",
       "14          (144:5040)        310.0  731  \n",
       "15         (25000:500)        310.0   67  \n",
       "16         (500:25000)        310.0  195  \n",
       "17           (72:2880)        310.0  730  "
      ]
     },
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    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Quality of total  of  PYPC\n",
      "File not found\n",
      "Quality of total  of  PAzePCprot\n",
      "File not found\n",
      "Quality of total  of  PAzePCdeprot\n",
      "File not found\n",
      "Quality of total  of  DMPC\n",
      "File not found\n",
      "Quality of total  of  DPPC\n",
      "File not found\n",
      "Quality of total  of  DPPE\n",
      "File not found\n",
      "Quality of total  of  DPPG\n",
      "File not found\n",
      "Quality of total  of  DEPC\n",
      "File not found\n",
      "Quality of total  of  DRPC\n",
      "File not found\n",
      "Quality of total  of  DYPC\n",
      "File not found\n",
      "Quality of total  of  DLPC\n",
      "File not found\n",
      "Quality of total  of  DLIPC\n",
      "File not found\n",
      "Quality of total  of  DOG\n",
      "File not found\n",
      "Quality of total  of  DOPC\n"
     ]
    },
    {
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       "      <th>sn-1</th>\n",
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       "      <th>headgroup</th>\n",
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       "      <th>Molecules</th>\n",
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       "  <tbody>\n",
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       "      <th>0</th>\n",
       "      <td>0.6</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.6</td>\n",
       "      <td>0.58</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>DOPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>303</td>\n",
       "      <td>742</td>\n",
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       "   sn-1  sn-2  headgroup  total Forcefield Molecules Number of molecules  \\\n",
       "0   0.6  0.54        0.6   0.58     AMOEBA  DOPC:SOL           (72:2880)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0          303  742  "
      ]
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     "text": [
      "Quality of total  of  DOPE\n",
      "File not found\n",
      "Quality of total  of  DDOPC\n",
      "File not found\n",
      "Quality of total  of  DOPS\n",
      "File not found\n",
      "Quality of total  of  DSPC\n",
      "File not found\n",
      "Quality of total  of  DAPC\n",
      "File not found\n",
      "Quality of total  of  DMTAP\n",
      "File not found\n",
      "Quality of total  of  SDG\n",
      "File not found\n",
      "Quality of total  of  SDPE\n",
      "File not found\n",
      "Quality of total  of  SOPC\n",
      "File not found\n",
      "Quality of total  of  POPI\n",
      "File not found\n",
      "Quality of total  of  SAPI\n",
      "File not found\n",
      "Quality of total  of  SAPI24\n",
      "File not found\n",
      "Quality of total  of  SLPI\n",
      "File not found\n",
      "Quality of total  of  CER\n",
      "File not found\n",
      "Quality of total  of  CER180\n",
      "File not found\n",
      "Quality of total  of  CHOL\n"
     ]
    },
    {
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       "      <th></th>\n",
       "      <th>headgroup</th>\n",
       "      <th>tail</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
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       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
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       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>NaN</td>\n",
       "      <td>0.260704</td>\n",
       "      <td>0.26</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>NaN</td>\n",
       "      <td>0.253082</td>\n",
       "      <td>0.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>NaN</td>\n",
       "      <td>0.236988</td>\n",
       "      <td>0.24</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>NaN</td>\n",
       "      <td>0.235516</td>\n",
       "      <td>0.24</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>NaN</td>\n",
       "      <td>0.199736</td>\n",
       "      <td>0.20</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>NaN</td>\n",
       "      <td>0.199254</td>\n",
       "      <td>0.20</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>NaN</td>\n",
       "      <td>0.173932</td>\n",
       "      <td>0.17</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>NaN</td>\n",
       "      <td>0.170506</td>\n",
       "      <td>0.17</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   headgroup      tail  total  \\\n",
       "0        NaN  0.260704   0.26   \n",
       "1        NaN  0.253082   0.25   \n",
       "2        NaN  0.236988   0.24   \n",
       "3        NaN  0.235516   0.24   \n",
       "4        NaN  0.199736   0.20   \n",
       "5        NaN  0.199254   0.20   \n",
       "6        NaN  0.173932   0.17   \n",
       "7        NaN  0.170506   0.17   \n",
       "\n",
       "                                         Forcefield      Molecules  \\\n",
       "0                                           Lipid14  POPC:CHOL:SOL   \n",
       "1                                          CHARMM36  CHOL:POPC:SOL   \n",
       "2                                           Slipids  CHOL:POPC:SOL   \n",
       "3                                           slipids  CHOL:POPC:SOL   \n",
       "4                                          CHARMM36  CHOL:POPC:SOL   \n",
       "5                                          CHARMM36  POPC:CHOL:SOL   \n",
       "6                                            Berger  POPC:CHOL:SOL   \n",
       "7  Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "\n",
       "  Number of molecules  Temperature   ID  \n",
       "0        (64:64:3968)        303.0   85  \n",
       "1        (80:80:4496)        303.0    9  \n",
       "2      (122:122:9760)        303.0  250  \n",
       "3     (256:256:20334)        298.0   82  \n",
       "4      (122:122:9760)        303.0   13  \n",
       "5        (80:80:7200)        303.0  451  \n",
       "6     (256:256:20480)        303.0   59  \n",
       "7       (64:64:10314)        298.0  299  "
      ]
     },
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    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Quality of total  of  DCHOL\n",
      "File not found\n",
      "Quality of total  of  DHMDMAB\n",
      "File not found\n",
      "Quality of total  of  SLiPC\n",
      "File not found\n",
      "Quality of total  of  SM16\n"
     ]
    },
    {
     "data": {
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       "      <td>Charmm36</td>\n",
       "      <td>SM16:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>328.15</td>\n",
       "      <td>765</td>\n",
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      "text/plain": [
       "   sn-1  sn-2  headgroup  total Forcefield Molecules Number of molecules  \\\n",
       "0  0.34   NaN        NaN   0.34   Charmm36  SM16:SOL          (200:9000)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0       328.15  765  "
      ]
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    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Quality of total  of  SM18\n",
      "File not found\n",
      "Quality of total  of  TOCL\n",
      "File not found\n",
      "Quality of total  of  GM1\n",
      "File not found\n",
      "Quality of sn-1  of  POPC\n"
     ]
    },
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.88</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.58</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.87</td>\n",
       "      <td>0.85</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.83</td>\n",
       "      <td>OPLS3e</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8859)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.82</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.78</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.84</td>\n",
       "      <td>0.82</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(512:23943)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.83</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.82</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.78</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.60</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.89</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.74</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.60</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.58</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>OpenFF</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5000)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.74</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.71</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.68</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>674</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.72</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.69</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.68</td>\n",
       "      <td>Slipids2020</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.59</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.68</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.89</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.60</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.60</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>0.55</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.64</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.54</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>43</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.64</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.61</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>0.49</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>0.48</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.61</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>0.48</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.61</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(288:14400)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.60</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>0.44</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>0.43</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.55</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36 noNBFIX</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.55</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.52</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>541</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>0.40</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.54</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>0.40</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>428</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>0.39</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.43</td>\n",
       "      <td>Lipid14 with Verlet scheme</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.37</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.47</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>701</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.48</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:9767)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.52</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(52:76:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.35</td>\n",
       "      <td>Orange</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.47</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8880)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>0.34</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.44</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>678</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>0.33</td>\n",
       "      <td>0.36</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.45</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>0.33</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.36</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2242)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>0.32</td>\n",
       "      <td>0.36</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.42</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>0.29</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>0.25</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.28</td>\n",
       "      <td>Chiu Gromos</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>0.24</td>\n",
       "      <td>0.23</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.38</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>612</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.43</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(126:3948)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.13</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(50:78:5782)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.19</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total  \\\n",
       "0   0.88  0.84       0.01   0.58   \n",
       "1   0.87  0.85       0.76   0.83   \n",
       "2   0.86  0.82       0.65   0.78   \n",
       "3   0.86  0.55       0.58   0.66   \n",
       "4   0.84  0.82       0.61   0.76   \n",
       "5   0.83  0.78       0.02   0.55   \n",
       "6   0.82  0.50       0.03   0.45   \n",
       "7   0.78  0.58       0.52   0.62   \n",
       "8   0.77  0.55       0.47   0.60   \n",
       "9   0.76  0.89       0.01   0.55   \n",
       "10  0.76  0.51       0.59   0.62   \n",
       "11  0.74  0.42       0.65   0.60   \n",
       "12  0.73  0.47       0.53   0.58   \n",
       "13  0.73  0.41       0.56   0.57   \n",
       "14  0.73  0.45       0.59   0.59   \n",
       "15  0.73  0.52       0.74   0.66   \n",
       "16  0.71  0.46       0.54   0.57   \n",
       "17  0.70  0.73       0.62   0.68   \n",
       "18  0.70  0.76       0.70   0.72   \n",
       "19  0.70  0.92       0.58   0.73   \n",
       "20  0.70  0.76       0.63   0.69   \n",
       "21  0.68  0.86       0.51   0.68   \n",
       "22  0.65  0.57       0.56   0.59   \n",
       "23  0.65  0.73       0.67   0.68   \n",
       "24  0.63  0.89       0.54   0.69   \n",
       "25  0.60  0.57       0.63   0.60   \n",
       "26  0.60  0.49       0.71   0.60   \n",
       "27  0.55  0.83       0.54   0.64   \n",
       "28  0.54  0.43       0.65   0.54   \n",
       "29  0.54  0.69       0.70   0.64   \n",
       "30  0.53  0.64       0.68   0.62   \n",
       "31  0.51  0.65       0.67   0.61   \n",
       "32  0.51  0.66       0.68   0.62   \n",
       "33  0.49  0.53       0.50   0.51   \n",
       "34  0.48  0.67       0.68   0.61   \n",
       "35  0.48  0.72       0.64   0.61   \n",
       "36  0.47  0.45       0.61   0.51   \n",
       "37  0.47  0.65       0.69   0.60   \n",
       "38  0.44  0.39       0.64   0.49   \n",
       "39  0.43  0.55       0.69   0.56   \n",
       "40  0.42  0.57       0.68   0.56   \n",
       "41  0.42  0.57       0.62   0.53   \n",
       "42  0.41  0.57       0.66   0.55   \n",
       "43  0.41  0.44       0.69   0.51   \n",
       "44  0.41  0.57       0.67   0.55   \n",
       "45  0.41  0.60       0.67   0.56   \n",
       "46  0.41  0.49       0.67   0.52   \n",
       "47  0.40  0.53       0.68   0.54   \n",
       "48  0.40  0.48       0.67   0.51   \n",
       "49  0.39  0.29       0.62   0.43   \n",
       "50  0.37  0.71       0.03   0.37   \n",
       "51  0.37  0.38       0.67   0.47   \n",
       "52  0.36  0.40       0.67   0.48   \n",
       "53  0.36  0.67       0.54   0.52   \n",
       "54  0.36  0.60       0.08   0.35   \n",
       "55  0.35  0.48       0.65   0.49   \n",
       "56  0.35  0.40       0.68   0.47   \n",
       "57  0.34  0.34       0.65   0.44   \n",
       "58  0.33  0.36       0.66   0.45   \n",
       "59  0.33  0.25       0.51   0.36   \n",
       "60  0.32  0.36       0.58   0.42   \n",
       "61  0.29  0.53       0.52   0.45   \n",
       "62  0.27  0.12       0.06   0.15   \n",
       "63  0.25  0.42       0.17   0.28   \n",
       "64  0.24  0.23       0.66   0.38   \n",
       "65  0.18  0.38       0.65   0.40   \n",
       "66  0.17  0.24       0.07   0.16   \n",
       "67  0.13  0.53       0.64   0.43   \n",
       "68  0.12  0.18       0.08   0.13   \n",
       "69  0.08  0.26       0.10   0.15   \n",
       "70  0.07  0.43       0.07   0.19   \n",
       "\n",
       "                                           Forcefield      Molecules  \\\n",
       "0                                              Berger       POPC:SOL   \n",
       "1                                              OPLS3e       POPC:SOL   \n",
       "2                                             Slipids       POPC:SOL   \n",
       "3                                             Lipid14  POPC:CHOL:SOL   \n",
       "4                                             Slipids       POPC:SOL   \n",
       "5                                              Berger       POPC:SOL   \n",
       "6    Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "7                        Charmm-Drude polarizable2023       POPC:SOL   \n",
       "8                                             Lipid17       POPC:SOL   \n",
       "9                                              Berger       POPC:SOL   \n",
       "10                                            Lipid14  POPC:CHOL:SOL   \n",
       "11                                         ECC-lipids       POPC:SOL   \n",
       "12                                            Lipid17       POPC:SOL   \n",
       "13                                            Lipid14       POPC:SOL   \n",
       "14                                             OpenFF       POPC:SOL   \n",
       "15                                            Slipids  CHOL:POPC:SOL   \n",
       "16                                            Lipid17       POPC:SOL   \n",
       "17                                             MacRog       POPC:SOL   \n",
       "18                                             MacRog       POPC:SOL   \n",
       "19                                            Slipids       POPC:SOL   \n",
       "20                                             MacRog       POPC:SOL   \n",
       "21                                        Slipids2020       POPC:SOL   \n",
       "22                                            Lipid14  POPC:CHOL:SOL   \n",
       "23                                             MacRog       POPC:SOL   \n",
       "24                                            Slipids       POPC:SOL   \n",
       "25                       Charmm-Drude polarizable2023       POPC:SOL   \n",
       "26                                            slipids  CHOL:POPC:SOL   \n",
       "27                                            Slipids       POPC:SOL   \n",
       "28                                         ECC-lipids       POPC:SOL   \n",
       "29                                           CHARMM36       POPC:SOL   \n",
       "30                                           CHARMM36       POPC:SOL   \n",
       "31                                           CHARMM36       POPC:SOL   \n",
       "32                                           CHARMM36       POPC:SOL   \n",
       "33                       Charmm-Drude polarizable2023       POPC:SOL   \n",
       "34                                           CHARMM36       POPC:SOL   \n",
       "35                                             MacRog       POPC:SOL   \n",
       "36                                           CHARMM36  POPC:CHOL:SOL   \n",
       "37                                           CHARMM36       POPC:SOL   \n",
       "38                                           CHARMM36  CHOL:POPC:SOL   \n",
       "39                                           CHARMM36       POPC:SOL   \n",
       "40                                           CHARMM36       POPC:SOL   \n",
       "41                                           CHARMM36  CHOL:POPC:SOL   \n",
       "42                                           CHARMM36       POPC:SOL   \n",
       "43                                   CHARMM36 noNBFIX       POPC:SOL   \n",
       "44                                           CHARMM36       POPC:SOL   \n",
       "45                                           CHARMM36       POPC:SOL   \n",
       "46                                           CHARMM36       POPC:SOL   \n",
       "47                                           CHARMM36       POPC:SOL   \n",
       "48                                           CHARMM36       POPC:SOL   \n",
       "49                         Lipid14 with Verlet scheme       POPC:SOL   \n",
       "50   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "51                                           CHARMM36       POPC:SOL   \n",
       "52                                           CHARMM36       POPC:SOL   \n",
       "53                                            Lipid14  POPC:CHOL:SOL   \n",
       "54                                             Orange       POPC:SOL   \n",
       "55  CHARMM36 (center of mass removed independently...       POPC:SOL   \n",
       "56                                           CHARMM36       POPC:SOL   \n",
       "57                                           CHARMM36       POPC:SOL   \n",
       "58                                           CHARMM36       POPC:SOL   \n",
       "59                                           CHARMM36       POPC:SOL   \n",
       "60                                           CHARMM36       POPC:SOL   \n",
       "61                                       Charmm-Drude       POPC:SOL   \n",
       "62                                             Berger  POPC:CHOL:SOL   \n",
       "63                                        Chiu Gromos       POPC:SOL   \n",
       "64                                           CHARMM36       POPC:SOL   \n",
       "65                                            Lipid14  POPC:CHOL:SOL   \n",
       "66   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "67                                          GAFFlipid       POPC:SOL   \n",
       "68   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "69   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "70                                         GROMOS-CKP       POPC:SOL   \n",
       "\n",
       "   Number of molecules  Temperature   ID  \n",
       "0          (256:10342)       300.00  115  \n",
       "1           (200:8859)       300.00    1  \n",
       "2           (122:4880)       303.00  376  \n",
       "3         (120:8:3968)       303.00  566  \n",
       "4          (512:23943)       298.00  617  \n",
       "5           (128:7290)       298.00  497  \n",
       "6         (120:8:7290)       298.00  305  \n",
       "7            (72:2239)       303.00  748  \n",
       "8            (64:3200)       298.15  715  \n",
       "9          (256:10342)       303.00  151  \n",
       "10       (108:20:3968)       303.00  369  \n",
       "11          (128:6400)       300.00  573  \n",
       "12         (256:12800)       298.15  657  \n",
       "13           (72:2234)       303.00  154  \n",
       "14          (128:5000)       300.00  761  \n",
       "15      (122:122:9760)       303.00  250  \n",
       "16        (1024:51200)       298.15  684  \n",
       "17           (64:3200)       298.15  674  \n",
       "18        (1024:51200)       298.15  658  \n",
       "19        (1024:51200)       298.15  696  \n",
       "20          (128:5120)       300.00  457  \n",
       "21          (128:5120)       303.00  591  \n",
       "22        (64:64:3968)       303.00   85  \n",
       "23         (256:12800)       298.15  675  \n",
       "24         (256:12800)       298.15  708  \n",
       "25           (72:2239)       303.00  752  \n",
       "26     (256:256:20334)       298.00   82  \n",
       "27           (64:3200)       298.15  664  \n",
       "28          (128:6400)       300.00   43  \n",
       "29          (128:5120)       303.00  462  \n",
       "30          (128:5120)       303.00  361  \n",
       "31          (128:4040)       303.00  224  \n",
       "32          (128:5120)       303.00  554  \n",
       "33           (72:2239)       303.00  749  \n",
       "34          (128:5120)       303.00   98  \n",
       "35         (288:14400)       298.00   63  \n",
       "36        (80:80:7200)       303.00  451  \n",
       "37          (128:4040)       303.00  281  \n",
       "38      (122:122:9760)       303.00   13  \n",
       "39          (128:5120)       303.00  123  \n",
       "40          (128:5120)       303.00   99  \n",
       "41        (80:80:4496)       303.00    9  \n",
       "42          (128:5120)       303.00   70  \n",
       "43          (200:9000)       303.00   90  \n",
       "44          (128:4040)       303.00  310  \n",
       "45          (122:4880)       303.00  433  \n",
       "46          (128:4040)       303.00  541  \n",
       "47          (128:5120)       303.00  301  \n",
       "48          (128:5120)       303.00  428  \n",
       "49          (128:5120)       298.15   30  \n",
       "50       (110:18:8481)       298.00  589  \n",
       "51        (1024:51200)       298.15  701  \n",
       "52          (256:9767)       300.00  558  \n",
       "53        (52:76:3968)       303.00  490  \n",
       "54           (72:2880)       298.00   38  \n",
       "55           (72:2239)       303.00  144  \n",
       "56          (200:8880)       300.00  164  \n",
       "57           (64:3200)       298.15  678  \n",
       "58         (256:12800)       298.15  710  \n",
       "59           (72:2242)       303.00  533  \n",
       "60           (64:3200)       298.15  546  \n",
       "61          (128:6400)       303.00  734  \n",
       "62     (256:256:20480)       303.00   59  \n",
       "63          (128:3552)       298.00  422  \n",
       "64          (128:5120)       303.00  612  \n",
       "65        (84:44:3968)       303.00  421  \n",
       "66       (64:64:10314)       298.00  299  \n",
       "67          (126:3948)       303.00  602  \n",
       "68        (50:78:5782)       298.00   15  \n",
       "69        (84:44:6794)       298.00  206  \n",
       "70         (500:25000)       298.00  202  "
      ]
     },
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    {
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     "text": [
      "Quality of sn-1  of  POPG\n"
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
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       "      <th>ID</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.1</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.23</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPG:SOL:SOD</td>\n",
       "      <td>(288:10664:288)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>207</td>\n",
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       "   sn-1  sn-2  headgroup  total Forcefield     Molecules Number of molecules  \\\n",
       "0   0.1  0.48       0.12   0.23    Slipids  POPG:SOL:SOD     (288:10664:288)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0        298.0  207  "
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      "Quality of sn-1  of  POPS\n"
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.50</td>\n",
       "      <td>ECC-lipids, SPC water model, ECC-ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>443</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.44</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.61</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.13</td>\n",
       "      <td>0.41</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.41</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>425</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.33</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.18</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.17</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>263</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>338</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.10</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>26</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.11</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>292</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.13</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>367</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.06</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.13</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>5</td>\n",
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       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.03</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.17</td>\n",
       "      <td>Lipid17 and ff99 ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.05</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>480</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>106</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.13</td>\n",
       "      <td>0.06</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>502</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.04</td>\n",
       "      <td>Lipid17 and Dang ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>483</td>\n",
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      "text/plain": [
       "    sn-1  sn-2  headgroup  total                                   Forcefield  \\\n",
       "0   0.64  0.69       0.16   0.50        ECC-lipids, SPC water model, ECC-ions   \n",
       "1   0.63  0.47       0.21   0.44  GROMOS-CKP, Berger/Chiu NH3 charges and PME   \n",
       "2   0.61  0.49       0.13   0.41       GROMOS-CKP, GROMOS NH3 charges and PME   \n",
       "3   0.56  0.53       0.15   0.41       GROMOS-CKP, GROMOS NH3 charges and PME   \n",
       "4   0.35  0.43       0.20   0.33  GROMOS-CKP, Berger/Chiu NH3 charges and PME   \n",
       "5   0.16  0.26       0.11   0.18                                      Slipids   \n",
       "6   0.11  0.14       0.26   0.17                                  CHARMM36-UA   \n",
       "7   0.10  0.24       0.14   0.16                                      Slipids   \n",
       "8   0.08  0.06       0.17   0.10                                       MacRog   \n",
       "9   0.07  0.08       0.19   0.11                                       MacRog   \n",
       "10  0.07  0.10       0.22   0.13                                  CHARMM36-UA   \n",
       "11  0.06  0.08       0.26   0.13                                     CHARMM36   \n",
       "12  0.03  0.34       0.14   0.17                        Lipid17 and ff99 ions   \n",
       "13  0.02  0.04       0.11   0.05                                       Berger   \n",
       "14  0.01  0.06       0.18   0.08                                     CHARMM36   \n",
       "15  0.01  0.04       0.13   0.06                                       Berger   \n",
       "16  0.01  0.04       0.08   0.04                        Lipid17 and Dang ions   \n",
       "\n",
       "       Molecules Number of molecules  Temperature   ID  \n",
       "0   POPS:SOL:SOD        (72:3600:72)        298.0  443  \n",
       "1   POPS:SOL:SOD      (128:4480:128)        298.0  597  \n",
       "2   POPS:SOL:SOD      (128:4480:128)        298.0  473  \n",
       "3   POPS:SOL:SOD      (128:4480:128)        298.0  425  \n",
       "4   POPS:SOL:SOD      (128:4480:128)        298.0  535  \n",
       "5   POPS:SOL:SOD      (128:4480:128)        298.0  529  \n",
       "6   POPS:SOL:SOD      (128:4480:128)        298.0  263  \n",
       "7   POPS:SOL:SOD      (128:4480:128)        298.0  338  \n",
       "8   POPS:SOL:SOD      (128:4480:128)        298.0   26  \n",
       "9   POPS:SOL:SOD      (128:4480:128)        298.0  292  \n",
       "10  POPS:SOL:SOD      (128:4480:128)        298.0  367  \n",
       "11  POPS:SOL:SOD      (128:4480:128)        298.0    5  \n",
       "12  POPS:SOL:SOD        (72:3600:72)        298.0  521  \n",
       "13  POPS:SOL:SOD      (128:4480:128)        298.0  480  \n",
       "14  POPS:SOL:SOD      (128:4480:128)        298.0  106  \n",
       "15  POPS:SOL:SOD      (128:4480:128)        298.0  502  \n",
       "16  POPS:SOL:SOD        (72:3600:72)        298.0  483  "
      ]
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      "Quality of sn-1  of  POPE\n"
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
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       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.83</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.53</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.80</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.30</td>\n",
       "      <td>0.56</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.79</td>\n",
       "      <td>0.77</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.52</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>414</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.49</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.74</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.30</td>\n",
       "      <td>0.53</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.52</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>86</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.46</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>482</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.48</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>751</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.57</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.37</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.32</td>\n",
       "      <td>0.38</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.29</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(144:5040)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.44</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(5760:144)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.48</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>349</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(25000:500)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>67</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.19</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>195</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.23</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.18</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>730</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total                    Forcefield Molecules  \\\n",
       "0   0.87  0.57       0.10   0.51                       Slipids  POPE:SOL   \n",
       "1   0.86  0.57       0.10   0.51                       Slipids  POPE:SOL   \n",
       "2   0.83  0.48       0.29   0.53                    GROMOS-CKP  POPE:SOL   \n",
       "3   0.80  0.58       0.30   0.56  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "4   0.79  0.77       0.01   0.52                       Slipids  POPE:SOL   \n",
       "5   0.77  0.49       0.22   0.49                    GROMOS-CKP  POPE:SOL   \n",
       "6   0.74  0.56       0.30   0.53  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "7   0.66  0.71       0.18   0.52                GROMOS 43A1-S3  POPE:SOL   \n",
       "8   0.63  0.49       0.27   0.46                    GROMOS-CKP  POPE:SOL   \n",
       "9   0.60  0.54       0.28   0.48  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "10  0.57  0.28       0.27   0.37                   CHARMM36-UA  POPE:SOL   \n",
       "11  0.56  0.26       0.32   0.38                   CHARMM36-UA  POPE:SOL   \n",
       "12  0.53  0.27       0.06   0.29                  Charmm-Drude  POPE:SOL   \n",
       "13  0.52  0.27       0.54   0.44                      CHARMM36  SOL:POPE   \n",
       "14  0.52  0.72       0.20   0.48                GROMOS 43A1-S3  POPE:SOL   \n",
       "15  0.14  0.07       0.53   0.25                      CHARMM36  SOL:POPE   \n",
       "16  0.12  0.35       0.09   0.19                       Lipid17  POPE:SOL   \n",
       "17  0.10  0.23       0.21   0.18                        AMOEBA  POPE:SOL   \n",
       "\n",
       "   Number of molecules  Temperature   ID  \n",
       "0          (336:13460)        310.0   29  \n",
       "1          (336:13460)        310.0   74  \n",
       "2          (500:25000)        310.0  400  \n",
       "3            (72:2304)        308.0  747  \n",
       "4          (500:25000)        310.0  414  \n",
       "5           (128:3552)        313.0  328  \n",
       "6            (72:2304)        308.0  750  \n",
       "7           (128:3552)        313.0   86  \n",
       "8           (128:3552)        313.0  482  \n",
       "9            (72:2304)        308.0  751  \n",
       "10         (336:15254)        310.0  233  \n",
       "11         (336:15254)        310.0  352  \n",
       "12          (144:5040)        310.0  731  \n",
       "13          (5760:144)        310.0  430  \n",
       "14          (128:3552)        313.0  349  \n",
       "15         (25000:500)        310.0   67  \n",
       "16         (500:25000)        310.0  195  \n",
       "17           (72:2880)        310.0  730  "
      ]
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    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Quality of sn-1  of  PYPC\n",
      "File not found\n",
      "Quality of sn-1  of  PAzePCprot\n",
      "File not found\n",
      "Quality of sn-1  of  PAzePCdeprot\n",
      "File not found\n",
      "Quality of sn-1  of  DMPC\n",
      "File not found\n",
      "Quality of sn-1  of  DPPC\n",
      "File not found\n",
      "Quality of sn-1  of  DPPE\n",
      "File not found\n",
      "Quality of sn-1  of  DPPG\n",
      "File not found\n",
      "Quality of sn-1  of  DEPC\n",
      "File not found\n",
      "Quality of sn-1  of  DRPC\n",
      "File not found\n",
      "Quality of sn-1  of  DYPC\n",
      "File not found\n",
      "Quality of sn-1  of  DLPC\n",
      "File not found\n",
      "Quality of sn-1  of  DLIPC\n",
      "File not found\n",
      "Quality of sn-1  of  DOG\n",
      "File not found\n",
      "Quality of sn-1  of  DOPC\n"
     ]
    },
    {
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.6</td>\n",
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       "      <td>0.6</td>\n",
       "      <td>0.58</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>DOPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>303</td>\n",
       "      <td>742</td>\n",
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       "   sn-1  sn-2  headgroup  total Forcefield Molecules Number of molecules  \\\n",
       "0   0.6  0.54        0.6   0.58     AMOEBA  DOPC:SOL           (72:2880)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0          303  742  "
      ]
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     "text": [
      "Quality of sn-1  of  DOPE\n",
      "File not found\n",
      "Quality of sn-1  of  DDOPC\n",
      "File not found\n",
      "Quality of sn-1  of  DOPS\n",
      "File not found\n",
      "Quality of sn-1  of  DSPC\n",
      "File not found\n",
      "Quality of sn-1  of  DAPC\n",
      "File not found\n",
      "Quality of sn-1  of  DMTAP\n",
      "File not found\n",
      "Quality of sn-1  of  SDG\n",
      "File not found\n",
      "Quality of sn-1  of  SDPE\n",
      "File not found\n",
      "Quality of sn-1  of  SOPC\n",
      "File not found\n",
      "Quality of sn-1  of  POPI\n",
      "File not found\n",
      "Quality of sn-1  of  SAPI\n",
      "File not found\n",
      "Quality of sn-1  of  SAPI24\n",
      "File not found\n",
      "Quality of sn-1  of  SLPI\n",
      "File not found\n",
      "Quality of sn-1  of  CER\n",
      "File not found\n",
      "Quality of sn-1  of  CER180\n",
      "File not found\n",
      "Quality of sn-1  of  CHOL\n",
      "File not found\n",
      "Quality of sn-1  of  DCHOL\n",
      "File not found\n",
      "Quality of sn-1  of  DHMDMAB\n",
      "File not found\n",
      "Quality of sn-1  of  SLiPC\n",
      "File not found\n",
      "Quality of sn-1  of  SM16\n"
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       "  <thead>\n",
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.34</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.34</td>\n",
       "      <td>Charmm36</td>\n",
       "      <td>SM16:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>328.15</td>\n",
       "      <td>765</td>\n",
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      "text/plain": [
       "   sn-1  sn-2  headgroup  total Forcefield Molecules Number of molecules  \\\n",
       "0  0.34   NaN        NaN   0.34   Charmm36  SM16:SOL          (200:9000)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0       328.15  765  "
      ]
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     "text": [
      "Quality of sn-1  of  SM18\n",
      "File not found\n",
      "Quality of sn-1  of  TOCL\n",
      "File not found\n",
      "Quality of sn-1  of  GM1\n",
      "File not found\n",
      "Quality of sn-2  of  POPC\n"
     ]
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    {
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       "  <thead>\n",
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
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       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.89</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>708</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.89</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.68</td>\n",
       "      <td>Slipids2020</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.87</td>\n",
       "      <td>0.85</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.83</td>\n",
       "      <td>OPLS3e</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8859)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.88</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.58</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.55</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.64</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.82</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.78</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.84</td>\n",
       "      <td>0.82</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(512:23943)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.83</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.69</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.72</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.68</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.68</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>674</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.48</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.61</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(288:14400)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.37</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.64</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.48</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.61</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.52</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(52:76:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.60</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.61</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.35</td>\n",
       "      <td>Orange</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>0.78</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.55</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.59</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.60</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.55</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>0.43</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.60</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>0.40</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.54</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>0.49</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>0.29</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.43</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(126:3948)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.74</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>0.82</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.60</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.52</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>541</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>0.40</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>428</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.58</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>0.71</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>OpenFF</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5000)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36 noNBFIX</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.54</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>43</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.19</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>0.74</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.60</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>0.25</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.28</td>\n",
       "      <td>Chiu Gromos</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.48</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:9767)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.47</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8880)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>0.44</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.47</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>701</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>0.32</td>\n",
       "      <td>0.36</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.42</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>0.33</td>\n",
       "      <td>0.36</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.45</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>0.34</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.44</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>678</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>0.39</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.43</td>\n",
       "      <td>Lipid14 with Verlet scheme</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>0.33</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.36</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2242)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>0.24</td>\n",
       "      <td>0.23</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.38</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>612</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.13</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(50:78:5782)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total  \\\n",
       "0   0.70  0.92       0.58   0.73   \n",
       "1   0.63  0.89       0.54   0.69   \n",
       "2   0.76  0.89       0.01   0.55   \n",
       "3   0.68  0.86       0.51   0.68   \n",
       "4   0.87  0.85       0.76   0.83   \n",
       "5   0.88  0.84       0.01   0.58   \n",
       "6   0.55  0.83       0.54   0.64   \n",
       "7   0.86  0.82       0.65   0.78   \n",
       "8   0.84  0.82       0.61   0.76   \n",
       "9   0.83  0.78       0.02   0.55   \n",
       "10  0.70  0.76       0.63   0.69   \n",
       "11  0.70  0.76       0.70   0.72   \n",
       "12  0.65  0.73       0.67   0.68   \n",
       "13  0.70  0.73       0.62   0.68   \n",
       "14  0.48  0.72       0.64   0.61   \n",
       "15  0.37  0.71       0.03   0.37   \n",
       "16  0.54  0.69       0.70   0.64   \n",
       "17  0.48  0.67       0.68   0.61   \n",
       "18  0.36  0.67       0.54   0.52   \n",
       "19  0.51  0.66       0.68   0.62   \n",
       "20  0.47  0.65       0.69   0.60   \n",
       "21  0.51  0.65       0.67   0.61   \n",
       "22  0.53  0.64       0.68   0.62   \n",
       "23  0.41  0.60       0.67   0.56   \n",
       "24  0.36  0.60       0.08   0.35   \n",
       "25  0.78  0.58       0.52   0.62   \n",
       "26  0.41  0.57       0.67   0.55   \n",
       "27  0.65  0.57       0.56   0.59   \n",
       "28  0.60  0.57       0.63   0.60   \n",
       "29  0.42  0.57       0.68   0.56   \n",
       "30  0.41  0.57       0.66   0.55   \n",
       "31  0.42  0.57       0.62   0.53   \n",
       "32  0.86  0.55       0.58   0.66   \n",
       "33  0.43  0.55       0.69   0.56   \n",
       "34  0.77  0.55       0.47   0.60   \n",
       "35  0.40  0.53       0.68   0.54   \n",
       "36  0.49  0.53       0.50   0.51   \n",
       "37  0.29  0.53       0.52   0.45   \n",
       "38  0.13  0.53       0.64   0.43   \n",
       "39  0.73  0.52       0.74   0.66   \n",
       "40  0.76  0.51       0.59   0.62   \n",
       "41  0.82  0.50       0.03   0.45   \n",
       "42  0.60  0.49       0.71   0.60   \n",
       "43  0.41  0.49       0.67   0.52   \n",
       "44  0.40  0.48       0.67   0.51   \n",
       "45  0.35  0.48       0.65   0.49   \n",
       "46  0.73  0.47       0.53   0.58   \n",
       "47  0.71  0.46       0.54   0.57   \n",
       "48  0.47  0.45       0.61   0.51   \n",
       "49  0.73  0.45       0.59   0.59   \n",
       "50  0.41  0.44       0.69   0.51   \n",
       "51  0.54  0.43       0.65   0.54   \n",
       "52  0.07  0.43       0.07   0.19   \n",
       "53  0.74  0.42       0.65   0.60   \n",
       "54  0.25  0.42       0.17   0.28   \n",
       "55  0.73  0.41       0.56   0.57   \n",
       "56  0.36  0.40       0.67   0.48   \n",
       "57  0.35  0.40       0.68   0.47   \n",
       "58  0.44  0.39       0.64   0.49   \n",
       "59  0.37  0.38       0.67   0.47   \n",
       "60  0.18  0.38       0.65   0.40   \n",
       "61  0.32  0.36       0.58   0.42   \n",
       "62  0.33  0.36       0.66   0.45   \n",
       "63  0.34  0.34       0.65   0.44   \n",
       "64  0.39  0.29       0.62   0.43   \n",
       "65  0.08  0.26       0.10   0.15   \n",
       "66  0.33  0.25       0.51   0.36   \n",
       "67  0.17  0.24       0.07   0.16   \n",
       "68  0.24  0.23       0.66   0.38   \n",
       "69  0.12  0.18       0.08   0.13   \n",
       "70  0.27  0.12       0.06   0.15   \n",
       "\n",
       "                                           Forcefield      Molecules  \\\n",
       "0                                             Slipids       POPC:SOL   \n",
       "1                                             Slipids       POPC:SOL   \n",
       "2                                              Berger       POPC:SOL   \n",
       "3                                         Slipids2020       POPC:SOL   \n",
       "4                                              OPLS3e       POPC:SOL   \n",
       "5                                              Berger       POPC:SOL   \n",
       "6                                             Slipids       POPC:SOL   \n",
       "7                                             Slipids       POPC:SOL   \n",
       "8                                             Slipids       POPC:SOL   \n",
       "9                                              Berger       POPC:SOL   \n",
       "10                                             MacRog       POPC:SOL   \n",
       "11                                             MacRog       POPC:SOL   \n",
       "12                                             MacRog       POPC:SOL   \n",
       "13                                             MacRog       POPC:SOL   \n",
       "14                                             MacRog       POPC:SOL   \n",
       "15   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "16                                           CHARMM36       POPC:SOL   \n",
       "17                                           CHARMM36       POPC:SOL   \n",
       "18                                            Lipid14  POPC:CHOL:SOL   \n",
       "19                                           CHARMM36       POPC:SOL   \n",
       "20                                           CHARMM36       POPC:SOL   \n",
       "21                                           CHARMM36       POPC:SOL   \n",
       "22                                           CHARMM36       POPC:SOL   \n",
       "23                                           CHARMM36       POPC:SOL   \n",
       "24                                             Orange       POPC:SOL   \n",
       "25                       Charmm-Drude polarizable2023       POPC:SOL   \n",
       "26                                           CHARMM36       POPC:SOL   \n",
       "27                                            Lipid14  POPC:CHOL:SOL   \n",
       "28                       Charmm-Drude polarizable2023       POPC:SOL   \n",
       "29                                           CHARMM36       POPC:SOL   \n",
       "30                                           CHARMM36       POPC:SOL   \n",
       "31                                           CHARMM36  CHOL:POPC:SOL   \n",
       "32                                            Lipid14  POPC:CHOL:SOL   \n",
       "33                                           CHARMM36       POPC:SOL   \n",
       "34                                            Lipid17       POPC:SOL   \n",
       "35                                           CHARMM36       POPC:SOL   \n",
       "36                       Charmm-Drude polarizable2023       POPC:SOL   \n",
       "37                                       Charmm-Drude       POPC:SOL   \n",
       "38                                          GAFFlipid       POPC:SOL   \n",
       "39                                            Slipids  CHOL:POPC:SOL   \n",
       "40                                            Lipid14  POPC:CHOL:SOL   \n",
       "41   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "42                                            slipids  CHOL:POPC:SOL   \n",
       "43                                           CHARMM36       POPC:SOL   \n",
       "44                                           CHARMM36       POPC:SOL   \n",
       "45  CHARMM36 (center of mass removed independently...       POPC:SOL   \n",
       "46                                            Lipid17       POPC:SOL   \n",
       "47                                            Lipid17       POPC:SOL   \n",
       "48                                           CHARMM36  POPC:CHOL:SOL   \n",
       "49                                             OpenFF       POPC:SOL   \n",
       "50                                   CHARMM36 noNBFIX       POPC:SOL   \n",
       "51                                         ECC-lipids       POPC:SOL   \n",
       "52                                         GROMOS-CKP       POPC:SOL   \n",
       "53                                         ECC-lipids       POPC:SOL   \n",
       "54                                        Chiu Gromos       POPC:SOL   \n",
       "55                                            Lipid14       POPC:SOL   \n",
       "56                                           CHARMM36       POPC:SOL   \n",
       "57                                           CHARMM36       POPC:SOL   \n",
       "58                                           CHARMM36  CHOL:POPC:SOL   \n",
       "59                                           CHARMM36       POPC:SOL   \n",
       "60                                            Lipid14  POPC:CHOL:SOL   \n",
       "61                                           CHARMM36       POPC:SOL   \n",
       "62                                           CHARMM36       POPC:SOL   \n",
       "63                                           CHARMM36       POPC:SOL   \n",
       "64                         Lipid14 with Verlet scheme       POPC:SOL   \n",
       "65   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "66                                           CHARMM36       POPC:SOL   \n",
       "67   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "68                                           CHARMM36       POPC:SOL   \n",
       "69   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "70                                             Berger  POPC:CHOL:SOL   \n",
       "\n",
       "   Number of molecules  Temperature   ID  \n",
       "0         (1024:51200)       298.15  696  \n",
       "1          (256:12800)       298.15  708  \n",
       "2          (256:10342)       303.00  151  \n",
       "3           (128:5120)       303.00  591  \n",
       "4           (200:8859)       300.00    1  \n",
       "5          (256:10342)       300.00  115  \n",
       "6            (64:3200)       298.15  664  \n",
       "7           (122:4880)       303.00  376  \n",
       "8          (512:23943)       298.00  617  \n",
       "9           (128:7290)       298.00  497  \n",
       "10          (128:5120)       300.00  457  \n",
       "11        (1024:51200)       298.15  658  \n",
       "12         (256:12800)       298.15  675  \n",
       "13           (64:3200)       298.15  674  \n",
       "14         (288:14400)       298.00   63  \n",
       "15       (110:18:8481)       298.00  589  \n",
       "16          (128:5120)       303.00  462  \n",
       "17          (128:5120)       303.00   98  \n",
       "18        (52:76:3968)       303.00  490  \n",
       "19          (128:5120)       303.00  554  \n",
       "20          (128:4040)       303.00  281  \n",
       "21          (128:4040)       303.00  224  \n",
       "22          (128:5120)       303.00  361  \n",
       "23          (122:4880)       303.00  433  \n",
       "24           (72:2880)       298.00   38  \n",
       "25           (72:2239)       303.00  748  \n",
       "26          (128:4040)       303.00  310  \n",
       "27        (64:64:3968)       303.00   85  \n",
       "28           (72:2239)       303.00  752  \n",
       "29          (128:5120)       303.00   99  \n",
       "30          (128:5120)       303.00   70  \n",
       "31        (80:80:4496)       303.00    9  \n",
       "32        (120:8:3968)       303.00  566  \n",
       "33          (128:5120)       303.00  123  \n",
       "34           (64:3200)       298.15  715  \n",
       "35          (128:5120)       303.00  301  \n",
       "36           (72:2239)       303.00  749  \n",
       "37          (128:6400)       303.00  734  \n",
       "38          (126:3948)       303.00  602  \n",
       "39      (122:122:9760)       303.00  250  \n",
       "40       (108:20:3968)       303.00  369  \n",
       "41        (120:8:7290)       298.00  305  \n",
       "42     (256:256:20334)       298.00   82  \n",
       "43          (128:4040)       303.00  541  \n",
       "44          (128:5120)       303.00  428  \n",
       "45           (72:2239)       303.00  144  \n",
       "46         (256:12800)       298.15  657  \n",
       "47        (1024:51200)       298.15  684  \n",
       "48        (80:80:7200)       303.00  451  \n",
       "49          (128:5000)       300.00  761  \n",
       "50          (200:9000)       303.00   90  \n",
       "51          (128:6400)       300.00   43  \n",
       "52         (500:25000)       298.00  202  \n",
       "53          (128:6400)       300.00  573  \n",
       "54          (128:3552)       298.00  422  \n",
       "55           (72:2234)       303.00  154  \n",
       "56          (256:9767)       300.00  558  \n",
       "57          (200:8880)       300.00  164  \n",
       "58      (122:122:9760)       303.00   13  \n",
       "59        (1024:51200)       298.15  701  \n",
       "60        (84:44:3968)       303.00  421  \n",
       "61           (64:3200)       298.15  546  \n",
       "62         (256:12800)       298.15  710  \n",
       "63           (64:3200)       298.15  678  \n",
       "64          (128:5120)       298.15   30  \n",
       "65        (84:44:6794)       298.00  206  \n",
       "66           (72:2242)       303.00  533  \n",
       "67       (64:64:10314)       298.00  299  \n",
       "68          (128:5120)       303.00  612  \n",
       "69        (50:78:5782)       298.00   15  \n",
       "70     (256:256:20480)       303.00   59  "
      ]
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     "text": [
      "Quality of sn-2  of  POPG\n"
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.1</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.23</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPG:SOL:SOD</td>\n",
       "      <td>(288:10664:288)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>207</td>\n",
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       "   sn-1  sn-2  headgroup  total Forcefield     Molecules Number of molecules  \\\n",
       "0   0.1  0.48       0.12   0.23    Slipids  POPG:SOL:SOD     (288:10664:288)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0        298.0  207  "
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      "Quality of sn-2  of  POPS\n"
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
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       "      <th>ID</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.50</td>\n",
       "      <td>ECC-lipids, SPC water model, ECC-ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>443</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.41</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>425</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.61</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.13</td>\n",
       "      <td>0.41</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.44</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>597</td>\n",
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       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.33</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.03</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.17</td>\n",
       "      <td>Lipid17 and ff99 ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.18</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>338</td>\n",
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       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.17</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>263</td>\n",
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       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.13</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>367</td>\n",
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       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.06</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.13</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>5</td>\n",
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       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.11</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>292</td>\n",
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       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>106</td>\n",
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       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.10</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>26</td>\n",
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       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.13</td>\n",
       "      <td>0.06</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>502</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.04</td>\n",
       "      <td>Lipid17 and Dang ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>483</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.05</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>480</td>\n",
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      "text/plain": [
       "    sn-1  sn-2  headgroup  total                                   Forcefield  \\\n",
       "0   0.64  0.69       0.16   0.50        ECC-lipids, SPC water model, ECC-ions   \n",
       "1   0.56  0.53       0.15   0.41       GROMOS-CKP, GROMOS NH3 charges and PME   \n",
       "2   0.61  0.49       0.13   0.41       GROMOS-CKP, GROMOS NH3 charges and PME   \n",
       "3   0.63  0.47       0.21   0.44  GROMOS-CKP, Berger/Chiu NH3 charges and PME   \n",
       "4   0.35  0.43       0.20   0.33  GROMOS-CKP, Berger/Chiu NH3 charges and PME   \n",
       "5   0.03  0.34       0.14   0.17                        Lipid17 and ff99 ions   \n",
       "6   0.16  0.26       0.11   0.18                                      Slipids   \n",
       "7   0.10  0.24       0.14   0.16                                      Slipids   \n",
       "8   0.11  0.14       0.26   0.17                                  CHARMM36-UA   \n",
       "9   0.07  0.10       0.22   0.13                                  CHARMM36-UA   \n",
       "10  0.06  0.08       0.26   0.13                                     CHARMM36   \n",
       "11  0.07  0.08       0.19   0.11                                       MacRog   \n",
       "12  0.01  0.06       0.18   0.08                                     CHARMM36   \n",
       "13  0.08  0.06       0.17   0.10                                       MacRog   \n",
       "14  0.01  0.04       0.13   0.06                                       Berger   \n",
       "15  0.01  0.04       0.08   0.04                        Lipid17 and Dang ions   \n",
       "16  0.02  0.04       0.11   0.05                                       Berger   \n",
       "\n",
       "       Molecules Number of molecules  Temperature   ID  \n",
       "0   POPS:SOL:SOD        (72:3600:72)        298.0  443  \n",
       "1   POPS:SOL:SOD      (128:4480:128)        298.0  425  \n",
       "2   POPS:SOL:SOD      (128:4480:128)        298.0  473  \n",
       "3   POPS:SOL:SOD      (128:4480:128)        298.0  597  \n",
       "4   POPS:SOL:SOD      (128:4480:128)        298.0  535  \n",
       "5   POPS:SOL:SOD        (72:3600:72)        298.0  521  \n",
       "6   POPS:SOL:SOD      (128:4480:128)        298.0  529  \n",
       "7   POPS:SOL:SOD      (128:4480:128)        298.0  338  \n",
       "8   POPS:SOL:SOD      (128:4480:128)        298.0  263  \n",
       "9   POPS:SOL:SOD      (128:4480:128)        298.0  367  \n",
       "10  POPS:SOL:SOD      (128:4480:128)        298.0    5  \n",
       "11  POPS:SOL:SOD      (128:4480:128)        298.0  292  \n",
       "12  POPS:SOL:SOD      (128:4480:128)        298.0  106  \n",
       "13  POPS:SOL:SOD      (128:4480:128)        298.0   26  \n",
       "14  POPS:SOL:SOD      (128:4480:128)        298.0  502  \n",
       "15  POPS:SOL:SOD        (72:3600:72)        298.0  483  \n",
       "16  POPS:SOL:SOD      (128:4480:128)        298.0  480  "
      ]
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     "text": [
      "Quality of sn-2  of  POPE\n"
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       "  <thead>\n",
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.79</td>\n",
       "      <td>0.77</td>\n",
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       "      <td>310.0</td>\n",
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       "      <th>1</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.48</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
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       "      <td>313.0</td>\n",
       "      <td>349</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.52</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
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       "      <td>313.0</td>\n",
       "      <td>86</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.80</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.30</td>\n",
       "      <td>0.56</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.87</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.74</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.30</td>\n",
       "      <td>0.53</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.48</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>751</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.46</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>482</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.49</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.83</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.53</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.19</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>195</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.57</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.37</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.44</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(5760:144)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.29</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(144:5040)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.32</td>\n",
       "      <td>0.38</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.23</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.18</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>730</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(25000:500)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>67</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total                    Forcefield Molecules  \\\n",
       "0   0.79  0.77       0.01   0.52                       Slipids  POPE:SOL   \n",
       "1   0.52  0.72       0.20   0.48                GROMOS 43A1-S3  POPE:SOL   \n",
       "2   0.66  0.71       0.18   0.52                GROMOS 43A1-S3  POPE:SOL   \n",
       "3   0.80  0.58       0.30   0.56  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "4   0.87  0.57       0.10   0.51                       Slipids  POPE:SOL   \n",
       "5   0.86  0.57       0.10   0.51                       Slipids  POPE:SOL   \n",
       "6   0.74  0.56       0.30   0.53  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "7   0.60  0.54       0.28   0.48  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "8   0.63  0.49       0.27   0.46                    GROMOS-CKP  POPE:SOL   \n",
       "9   0.77  0.49       0.22   0.49                    GROMOS-CKP  POPE:SOL   \n",
       "10  0.83  0.48       0.29   0.53                    GROMOS-CKP  POPE:SOL   \n",
       "11  0.12  0.35       0.09   0.19                       Lipid17  POPE:SOL   \n",
       "12  0.57  0.28       0.27   0.37                   CHARMM36-UA  POPE:SOL   \n",
       "13  0.52  0.27       0.54   0.44                      CHARMM36  SOL:POPE   \n",
       "14  0.53  0.27       0.06   0.29                  Charmm-Drude  POPE:SOL   \n",
       "15  0.56  0.26       0.32   0.38                   CHARMM36-UA  POPE:SOL   \n",
       "16  0.10  0.23       0.21   0.18                        AMOEBA  POPE:SOL   \n",
       "17  0.14  0.07       0.53   0.25                      CHARMM36  SOL:POPE   \n",
       "\n",
       "   Number of molecules  Temperature   ID  \n",
       "0          (500:25000)        310.0  414  \n",
       "1           (128:3552)        313.0  349  \n",
       "2           (128:3552)        313.0   86  \n",
       "3            (72:2304)        308.0  747  \n",
       "4          (336:13460)        310.0   29  \n",
       "5          (336:13460)        310.0   74  \n",
       "6            (72:2304)        308.0  750  \n",
       "7            (72:2304)        308.0  751  \n",
       "8           (128:3552)        313.0  482  \n",
       "9           (128:3552)        313.0  328  \n",
       "10         (500:25000)        310.0  400  \n",
       "11         (500:25000)        310.0  195  \n",
       "12         (336:15254)        310.0  233  \n",
       "13          (5760:144)        310.0  430  \n",
       "14          (144:5040)        310.0  731  \n",
       "15         (336:15254)        310.0  352  \n",
       "16           (72:2880)        310.0  730  \n",
       "17         (25000:500)        310.0   67  "
      ]
     },
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    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Quality of sn-2  of  PYPC\n",
      "File not found\n",
      "Quality of sn-2  of  PAzePCprot\n",
      "File not found\n",
      "Quality of sn-2  of  PAzePCdeprot\n",
      "File not found\n",
      "Quality of sn-2  of  DMPC\n",
      "File not found\n",
      "Quality of sn-2  of  DPPC\n",
      "File not found\n",
      "Quality of sn-2  of  DPPE\n",
      "File not found\n",
      "Quality of sn-2  of  DPPG\n",
      "File not found\n",
      "Quality of sn-2  of  DEPC\n",
      "File not found\n",
      "Quality of sn-2  of  DRPC\n",
      "File not found\n",
      "Quality of sn-2  of  DYPC\n",
      "File not found\n",
      "Quality of sn-2  of  DLPC\n",
      "File not found\n",
      "Quality of sn-2  of  DLIPC\n",
      "File not found\n",
      "Quality of sn-2  of  DOG\n",
      "File not found\n",
      "Quality of sn-2  of  DOPC\n"
     ]
    },
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.6</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.6</td>\n",
       "      <td>0.58</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>DOPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>303</td>\n",
       "      <td>742</td>\n",
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      "text/plain": [
       "   sn-1  sn-2  headgroup  total Forcefield Molecules Number of molecules  \\\n",
       "0   0.6  0.54        0.6   0.58     AMOEBA  DOPC:SOL           (72:2880)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0          303  742  "
      ]
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    },
    {
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     "output_type": "stream",
     "text": [
      "Quality of sn-2  of  DOPE\n",
      "File not found\n",
      "Quality of sn-2  of  DDOPC\n",
      "File not found\n",
      "Quality of sn-2  of  DOPS\n",
      "File not found\n",
      "Quality of sn-2  of  DSPC\n",
      "File not found\n",
      "Quality of sn-2  of  DAPC\n",
      "File not found\n",
      "Quality of sn-2  of  DMTAP\n",
      "File not found\n",
      "Quality of sn-2  of  SDG\n",
      "File not found\n",
      "Quality of sn-2  of  SDPE\n",
      "File not found\n",
      "Quality of sn-2  of  SOPC\n",
      "File not found\n",
      "Quality of sn-2  of  POPI\n",
      "File not found\n",
      "Quality of sn-2  of  SAPI\n",
      "File not found\n",
      "Quality of sn-2  of  SAPI24\n",
      "File not found\n",
      "Quality of sn-2  of  SLPI\n",
      "File not found\n",
      "Quality of sn-2  of  CER\n",
      "File not found\n",
      "Quality of sn-2  of  CER180\n",
      "File not found\n",
      "Quality of sn-2  of  CHOL\n",
      "File not found\n",
      "Quality of sn-2  of  DCHOL\n",
      "File not found\n",
      "Quality of sn-2  of  DHMDMAB\n",
      "File not found\n",
      "Quality of sn-2  of  SLiPC\n",
      "File not found\n",
      "Quality of sn-2  of  SM16\n",
      "File not found\n",
      "Quality of sn-2  of  SM18\n",
      "File not found\n",
      "Quality of sn-2  of  TOCL\n",
      "File not found\n",
      "Quality of sn-2  of  GM1\n",
      "File not found\n",
      "Quality of headgroup  of  POPC\n"
     ]
    },
    {
     "data": {
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       "<style scoped>\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.87</td>\n",
       "      <td>0.85</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.83</td>\n",
       "      <td>OPLS3e</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8859)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.74</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.60</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.64</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.70</td>\n",
       "      <td>0.72</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>658</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.43</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.60</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.44</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36 noNBFIX</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:9000)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.48</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.61</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.40</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.54</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.62</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>554</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.68</td>\n",
       "      <td>0.47</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(200:8880)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>164</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.52</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>541</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.55</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.56</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>433</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.48</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:9767)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.68</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>675</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.51</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.61</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:4040)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.47</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>701</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>0.40</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>428</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.41</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.55</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>0.33</td>\n",
       "      <td>0.36</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.45</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>0.24</td>\n",
       "      <td>0.23</td>\n",
       "      <td>0.66</td>\n",
       "      <td>0.38</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>612</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>0.34</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.44</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>678</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.82</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.78</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(122:4880)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>376</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>0.74</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.60</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36 (center of mass removed independently...</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>0.54</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.54</td>\n",
       "      <td>ECC-lipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>43</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>0.44</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>0.13</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.43</td>\n",
       "      <td>GAFFlipid</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(126:3948)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>602</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>0.48</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.61</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(288:14400)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>63</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.69</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.63</td>\n",
       "      <td>0.60</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.73</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.68</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>674</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>0.39</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.43</td>\n",
       "      <td>Lipid14 with Verlet scheme</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>0.84</td>\n",
       "      <td>0.82</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.76</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(512:23943)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.59</td>\n",
       "      <td>OpenFF</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5000)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>0.32</td>\n",
       "      <td>0.36</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.42</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>546</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>0.70</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>696</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.41</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2234)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.59</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>0.71</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.57</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(1024:51200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.89</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.69</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>0.55</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.64</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>664</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.52</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(52:76:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.58</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:12800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>657</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>0.29</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:6400)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>0.78</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>0.68</td>\n",
       "      <td>0.86</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.68</td>\n",
       "      <td>Slipids2020</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:5120)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>0.33</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.36</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2242)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>533</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>0.49</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2239)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>749</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.60</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(64:3200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>715</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>0.25</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.28</td>\n",
       "      <td>Chiu Gromos</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.13</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(50:78:5782)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.60</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.35</td>\n",
       "      <td>Orange</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>38</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.19</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>202</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.37</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>0.82</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>0.83</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(128:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.89</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.55</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>0.88</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.58</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:SOL</td>\n",
       "      <td>(256:10342)</td>\n",
       "      <td>300.00</td>\n",
       "      <td>115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>71</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.01</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26280:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>58</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.01</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:POPG:SOL:SOD</td>\n",
       "      <td>(150:150:31572:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>503</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>lipid17ecc</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26265:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>429</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>74</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>lipid17ecc</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(150:150:29865:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>146</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:POPG:SOD:SOL</td>\n",
       "      <td>(128:128:128:12800)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>307</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>lipid17</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(88:350:26265:88)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>317</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>77</th>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPG:POPC:SOL:SOD</td>\n",
       "      <td>(150:150:31500:150)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>592</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total  \\\n",
       "0   0.87  0.85       0.76   0.83   \n",
       "1   0.73  0.52       0.74   0.66   \n",
       "2   0.60  0.49       0.71   0.60   \n",
       "3   0.54  0.69       0.70   0.64   \n",
       "4   0.70  0.76       0.70   0.72   \n",
       "5   0.43  0.55       0.69   0.56   \n",
       "6   0.47  0.65       0.69   0.60   \n",
       "7   0.41  0.44       0.69   0.51   \n",
       "8   0.48  0.67       0.68   0.61   \n",
       "9   0.53  0.64       0.68   0.62   \n",
       "10  0.40  0.53       0.68   0.54   \n",
       "11  0.51  0.66       0.68   0.62   \n",
       "12  0.42  0.57       0.68   0.56   \n",
       "13  0.35  0.40       0.68   0.47   \n",
       "14  0.41  0.49       0.67   0.52   \n",
       "15  0.41  0.57       0.67   0.55   \n",
       "16  0.41  0.60       0.67   0.56   \n",
       "17  0.36  0.40       0.67   0.48   \n",
       "18  0.65  0.73       0.67   0.68   \n",
       "19  0.51  0.65       0.67   0.61   \n",
       "20  0.37  0.38       0.67   0.47   \n",
       "21  0.40  0.48       0.67   0.51   \n",
       "22  0.41  0.57       0.66   0.55   \n",
       "23  0.33  0.36       0.66   0.45   \n",
       "24  0.24  0.23       0.66   0.38   \n",
       "25  0.34  0.34       0.65   0.44   \n",
       "26  0.86  0.82       0.65   0.78   \n",
       "27  0.74  0.42       0.65   0.60   \n",
       "28  0.35  0.48       0.65   0.49   \n",
       "29  0.54  0.43       0.65   0.54   \n",
       "30  0.18  0.38       0.65   0.40   \n",
       "31  0.44  0.39       0.64   0.49   \n",
       "32  0.13  0.53       0.64   0.43   \n",
       "33  0.48  0.72       0.64   0.61   \n",
       "34  0.70  0.76       0.63   0.69   \n",
       "35  0.60  0.57       0.63   0.60   \n",
       "36  0.70  0.73       0.62   0.68   \n",
       "37  0.42  0.57       0.62   0.53   \n",
       "38  0.39  0.29       0.62   0.43   \n",
       "39  0.47  0.45       0.61   0.51   \n",
       "40  0.84  0.82       0.61   0.76   \n",
       "41  0.73  0.45       0.59   0.59   \n",
       "42  0.76  0.51       0.59   0.62   \n",
       "43  0.32  0.36       0.58   0.42   \n",
       "44  0.70  0.92       0.58   0.73   \n",
       "45  0.86  0.55       0.58   0.66   \n",
       "46  0.73  0.41       0.56   0.57   \n",
       "47  0.65  0.57       0.56   0.59   \n",
       "48  0.71  0.46       0.54   0.57   \n",
       "49  0.63  0.89       0.54   0.69   \n",
       "50  0.55  0.83       0.54   0.64   \n",
       "51  0.36  0.67       0.54   0.52   \n",
       "52  0.73  0.47       0.53   0.58   \n",
       "53  0.29  0.53       0.52   0.45   \n",
       "54  0.78  0.58       0.52   0.62   \n",
       "55  0.68  0.86       0.51   0.68   \n",
       "56  0.33  0.25       0.51   0.36   \n",
       "57  0.49  0.53       0.50   0.51   \n",
       "58  0.77  0.55       0.47   0.60   \n",
       "59  0.25  0.42       0.17   0.28   \n",
       "60  0.08  0.26       0.10   0.15   \n",
       "61  0.12  0.18       0.08   0.13   \n",
       "62  0.36  0.60       0.08   0.35   \n",
       "63  0.07  0.43       0.07   0.19   \n",
       "64  0.17  0.24       0.07   0.16   \n",
       "65  0.27  0.12       0.06   0.15   \n",
       "66  0.37  0.71       0.03   0.37   \n",
       "67  0.82  0.50       0.03   0.45   \n",
       "68  0.83  0.78       0.02   0.55   \n",
       "69  0.76  0.89       0.01   0.55   \n",
       "70  0.88  0.84       0.01   0.58   \n",
       "71   NaN   NaN       0.01   0.01   \n",
       "72   NaN   NaN       0.01   0.01   \n",
       "73   NaN   NaN       0.00   0.00   \n",
       "74   NaN   NaN       0.00   0.00   \n",
       "75   NaN   NaN       0.00   0.00   \n",
       "76   NaN   NaN       0.00   0.00   \n",
       "77   NaN   NaN       0.00   0.00   \n",
       "\n",
       "                                           Forcefield          Molecules  \\\n",
       "0                                              OPLS3e           POPC:SOL   \n",
       "1                                             Slipids      CHOL:POPC:SOL   \n",
       "2                                             slipids      CHOL:POPC:SOL   \n",
       "3                                            CHARMM36           POPC:SOL   \n",
       "4                                              MacRog           POPC:SOL   \n",
       "5                                            CHARMM36           POPC:SOL   \n",
       "6                                            CHARMM36           POPC:SOL   \n",
       "7                                    CHARMM36 noNBFIX           POPC:SOL   \n",
       "8                                            CHARMM36           POPC:SOL   \n",
       "9                                            CHARMM36           POPC:SOL   \n",
       "10                                           CHARMM36           POPC:SOL   \n",
       "11                                           CHARMM36           POPC:SOL   \n",
       "12                                           CHARMM36           POPC:SOL   \n",
       "13                                           CHARMM36           POPC:SOL   \n",
       "14                                           CHARMM36           POPC:SOL   \n",
       "15                                           CHARMM36           POPC:SOL   \n",
       "16                                           CHARMM36           POPC:SOL   \n",
       "17                                           CHARMM36           POPC:SOL   \n",
       "18                                             MacRog           POPC:SOL   \n",
       "19                                           CHARMM36           POPC:SOL   \n",
       "20                                           CHARMM36           POPC:SOL   \n",
       "21                                           CHARMM36           POPC:SOL   \n",
       "22                                           CHARMM36           POPC:SOL   \n",
       "23                                           CHARMM36           POPC:SOL   \n",
       "24                                           CHARMM36           POPC:SOL   \n",
       "25                                           CHARMM36           POPC:SOL   \n",
       "26                                            Slipids           POPC:SOL   \n",
       "27                                         ECC-lipids           POPC:SOL   \n",
       "28  CHARMM36 (center of mass removed independently...           POPC:SOL   \n",
       "29                                         ECC-lipids           POPC:SOL   \n",
       "30                                            Lipid14      POPC:CHOL:SOL   \n",
       "31                                           CHARMM36      CHOL:POPC:SOL   \n",
       "32                                          GAFFlipid           POPC:SOL   \n",
       "33                                             MacRog           POPC:SOL   \n",
       "34                                             MacRog           POPC:SOL   \n",
       "35                       Charmm-Drude polarizable2023           POPC:SOL   \n",
       "36                                             MacRog           POPC:SOL   \n",
       "37                                           CHARMM36      CHOL:POPC:SOL   \n",
       "38                         Lipid14 with Verlet scheme           POPC:SOL   \n",
       "39                                           CHARMM36      POPC:CHOL:SOL   \n",
       "40                                            Slipids           POPC:SOL   \n",
       "41                                             OpenFF           POPC:SOL   \n",
       "42                                            Lipid14      POPC:CHOL:SOL   \n",
       "43                                           CHARMM36           POPC:SOL   \n",
       "44                                            Slipids           POPC:SOL   \n",
       "45                                            Lipid14      POPC:CHOL:SOL   \n",
       "46                                            Lipid14           POPC:SOL   \n",
       "47                                            Lipid14      POPC:CHOL:SOL   \n",
       "48                                            Lipid17           POPC:SOL   \n",
       "49                                            Slipids           POPC:SOL   \n",
       "50                                            Slipids           POPC:SOL   \n",
       "51                                            Lipid14      POPC:CHOL:SOL   \n",
       "52                                            Lipid17           POPC:SOL   \n",
       "53                                       Charmm-Drude           POPC:SOL   \n",
       "54                       Charmm-Drude polarizable2023           POPC:SOL   \n",
       "55                                        Slipids2020           POPC:SOL   \n",
       "56                                           CHARMM36           POPC:SOL   \n",
       "57                       Charmm-Drude polarizable2023           POPC:SOL   \n",
       "58                                            Lipid17           POPC:SOL   \n",
       "59                                        Chiu Gromos           POPC:SOL   \n",
       "60   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "61   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "62                                             Orange           POPC:SOL   \n",
       "63                                         GROMOS-CKP           POPC:SOL   \n",
       "64   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "65                                             Berger      POPC:CHOL:SOL   \n",
       "66   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "67   Berger and Modified Höltje model for cholesterol      POPC:CHOL:SOL   \n",
       "68                                             Berger           POPC:SOL   \n",
       "69                                             Berger           POPC:SOL   \n",
       "70                                             Berger           POPC:SOL   \n",
       "71                                           CHARMM36  POPG:POPC:SOL:SOD   \n",
       "72                                            Lipid17  POPC:POPG:SOL:SOD   \n",
       "73                                         lipid17ecc  POPG:POPC:SOL:SOD   \n",
       "74                                         lipid17ecc  POPG:POPC:SOL:SOD   \n",
       "75                                            Slipids  POPC:POPG:SOD:SOL   \n",
       "76                                            lipid17  POPG:POPC:SOL:SOD   \n",
       "77                                           CHARMM36  POPG:POPC:SOL:SOD   \n",
       "\n",
       "     Number of molecules  Temperature   ID  \n",
       "0             (200:8859)       300.00    1  \n",
       "1         (122:122:9760)       303.00  250  \n",
       "2        (256:256:20334)       298.00   82  \n",
       "3             (128:5120)       303.00  462  \n",
       "4           (1024:51200)       298.15  658  \n",
       "5             (128:5120)       303.00  123  \n",
       "6             (128:4040)       303.00  281  \n",
       "7             (200:9000)       303.00   90  \n",
       "8             (128:5120)       303.00   98  \n",
       "9             (128:5120)       303.00  361  \n",
       "10            (128:5120)       303.00  301  \n",
       "11            (128:5120)       303.00  554  \n",
       "12            (128:5120)       303.00   99  \n",
       "13            (200:8880)       300.00  164  \n",
       "14            (128:4040)       303.00  541  \n",
       "15            (128:4040)       303.00  310  \n",
       "16            (122:4880)       303.00  433  \n",
       "17            (256:9767)       300.00  558  \n",
       "18           (256:12800)       298.15  675  \n",
       "19            (128:4040)       303.00  224  \n",
       "20          (1024:51200)       298.15  701  \n",
       "21            (128:5120)       303.00  428  \n",
       "22            (128:5120)       303.00   70  \n",
       "23           (256:12800)       298.15  710  \n",
       "24            (128:5120)       303.00  612  \n",
       "25             (64:3200)       298.15  678  \n",
       "26            (122:4880)       303.00  376  \n",
       "27            (128:6400)       300.00  573  \n",
       "28             (72:2239)       303.00  144  \n",
       "29            (128:6400)       300.00   43  \n",
       "30          (84:44:3968)       303.00  421  \n",
       "31        (122:122:9760)       303.00   13  \n",
       "32            (126:3948)       303.00  602  \n",
       "33           (288:14400)       298.00   63  \n",
       "34            (128:5120)       300.00  457  \n",
       "35             (72:2239)       303.00  752  \n",
       "36             (64:3200)       298.15  674  \n",
       "37          (80:80:4496)       303.00    9  \n",
       "38            (128:5120)       298.15   30  \n",
       "39          (80:80:7200)       303.00  451  \n",
       "40           (512:23943)       298.00  617  \n",
       "41            (128:5000)       300.00  761  \n",
       "42         (108:20:3968)       303.00  369  \n",
       "43             (64:3200)       298.15  546  \n",
       "44          (1024:51200)       298.15  696  \n",
       "45          (120:8:3968)       303.00  566  \n",
       "46             (72:2234)       303.00  154  \n",
       "47          (64:64:3968)       303.00   85  \n",
       "48          (1024:51200)       298.15  684  \n",
       "49           (256:12800)       298.15  708  \n",
       "50             (64:3200)       298.15  664  \n",
       "51          (52:76:3968)       303.00  490  \n",
       "52           (256:12800)       298.15  657  \n",
       "53            (128:6400)       303.00  734  \n",
       "54             (72:2239)       303.00  748  \n",
       "55            (128:5120)       303.00  591  \n",
       "56             (72:2242)       303.00  533  \n",
       "57             (72:2239)       303.00  749  \n",
       "58             (64:3200)       298.15  715  \n",
       "59            (128:3552)       298.00  422  \n",
       "60          (84:44:6794)       298.00  206  \n",
       "61          (50:78:5782)       298.00   15  \n",
       "62             (72:2880)       298.00   38  \n",
       "63           (500:25000)       298.00  202  \n",
       "64         (64:64:10314)       298.00  299  \n",
       "65       (256:256:20480)       303.00   59  \n",
       "66         (110:18:8481)       298.00  589  \n",
       "67          (120:8:7290)       298.00  305  \n",
       "68            (128:7290)       298.00  497  \n",
       "69           (256:10342)       303.00  151  \n",
       "70           (256:10342)       300.00  115  \n",
       "71     (88:350:26280:88)       298.00   58  \n",
       "72   (150:150:31572:150)       298.00  503  \n",
       "73     (88:350:26265:88)       298.00  429  \n",
       "74   (150:150:29865:150)       298.00  146  \n",
       "75   (128:128:128:12800)       298.00  307  \n",
       "76     (88:350:26265:88)       298.00  317  \n",
       "77   (150:150:31500:150)       298.00  592  "
      ]
     },
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    {
     "name": "stdout",
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     "text": [
      "Quality of headgroup  of  POPG\n"
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
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       "      <th>ID</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.1</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.23</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPG:SOL:SOD</td>\n",
       "      <td>(288:10664:288)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>207</td>\n",
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       "   sn-1  sn-2  headgroup  total Forcefield     Molecules Number of molecules  \\\n",
       "0   0.1  0.48       0.12   0.23    Slipids  POPG:SOL:SOD     (288:10664:288)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0        298.0  207  "
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      "Quality of headgroup  of  POPS\n"
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       "  <thead>\n",
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       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
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       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.11</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.17</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>263</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.06</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.13</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.13</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>367</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.47</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.44</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.35</td>\n",
       "      <td>0.43</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.33</td>\n",
       "      <td>GROMOS-CKP, Berger/Chiu NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.07</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.11</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>292</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>106</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.10</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>26</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.64</td>\n",
       "      <td>0.69</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.50</td>\n",
       "      <td>ECC-lipids, SPC water model, ECC-ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>443</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.41</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>425</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>338</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.03</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.17</td>\n",
       "      <td>Lipid17 and ff99 ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.13</td>\n",
       "      <td>0.06</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>502</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.61</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.13</td>\n",
       "      <td>0.41</td>\n",
       "      <td>GROMOS-CKP, GROMOS NH3 charges and PME</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>473</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.16</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.18</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>529</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.02</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.05</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(128:4480:128)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>480</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.01</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.04</td>\n",
       "      <td>Lipid17 and Dang ions</td>\n",
       "      <td>POPS:SOL:SOD</td>\n",
       "      <td>(72:3600:72)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>483</td>\n",
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      "text/plain": [
       "    sn-1  sn-2  headgroup  total                                   Forcefield  \\\n",
       "0   0.11  0.14       0.26   0.17                                  CHARMM36-UA   \n",
       "1   0.06  0.08       0.26   0.13                                     CHARMM36   \n",
       "2   0.07  0.10       0.22   0.13                                  CHARMM36-UA   \n",
       "3   0.63  0.47       0.21   0.44  GROMOS-CKP, Berger/Chiu NH3 charges and PME   \n",
       "4   0.35  0.43       0.20   0.33  GROMOS-CKP, Berger/Chiu NH3 charges and PME   \n",
       "5   0.07  0.08       0.19   0.11                                       MacRog   \n",
       "6   0.01  0.06       0.18   0.08                                     CHARMM36   \n",
       "7   0.08  0.06       0.17   0.10                                       MacRog   \n",
       "8   0.64  0.69       0.16   0.50        ECC-lipids, SPC water model, ECC-ions   \n",
       "9   0.56  0.53       0.15   0.41       GROMOS-CKP, GROMOS NH3 charges and PME   \n",
       "10  0.10  0.24       0.14   0.16                                      Slipids   \n",
       "11  0.03  0.34       0.14   0.17                        Lipid17 and ff99 ions   \n",
       "12  0.01  0.04       0.13   0.06                                       Berger   \n",
       "13  0.61  0.49       0.13   0.41       GROMOS-CKP, GROMOS NH3 charges and PME   \n",
       "14  0.16  0.26       0.11   0.18                                      Slipids   \n",
       "15  0.02  0.04       0.11   0.05                                       Berger   \n",
       "16  0.01  0.04       0.08   0.04                        Lipid17 and Dang ions   \n",
       "\n",
       "       Molecules Number of molecules  Temperature   ID  \n",
       "0   POPS:SOL:SOD      (128:4480:128)        298.0  263  \n",
       "1   POPS:SOL:SOD      (128:4480:128)        298.0    5  \n",
       "2   POPS:SOL:SOD      (128:4480:128)        298.0  367  \n",
       "3   POPS:SOL:SOD      (128:4480:128)        298.0  597  \n",
       "4   POPS:SOL:SOD      (128:4480:128)        298.0  535  \n",
       "5   POPS:SOL:SOD      (128:4480:128)        298.0  292  \n",
       "6   POPS:SOL:SOD      (128:4480:128)        298.0  106  \n",
       "7   POPS:SOL:SOD      (128:4480:128)        298.0   26  \n",
       "8   POPS:SOL:SOD        (72:3600:72)        298.0  443  \n",
       "9   POPS:SOL:SOD      (128:4480:128)        298.0  425  \n",
       "10  POPS:SOL:SOD      (128:4480:128)        298.0  338  \n",
       "11  POPS:SOL:SOD        (72:3600:72)        298.0  521  \n",
       "12  POPS:SOL:SOD      (128:4480:128)        298.0  502  \n",
       "13  POPS:SOL:SOD      (128:4480:128)        298.0  473  \n",
       "14  POPS:SOL:SOD      (128:4480:128)        298.0  529  \n",
       "15  POPS:SOL:SOD      (128:4480:128)        298.0  480  \n",
       "16  POPS:SOL:SOD        (72:3600:72)        298.0  483  "
      ]
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     "text": [
      "Quality of headgroup  of  POPE\n"
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
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       "      <th>0</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.44</td>\n",
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       "      <td>SOL:POPE</td>\n",
       "      <td>(5760:144)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>430</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.14</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.53</td>\n",
       "      <td>0.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>SOL:POPE</td>\n",
       "      <td>(25000:500)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>67</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.56</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.32</td>\n",
       "      <td>0.38</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.80</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.30</td>\n",
       "      <td>0.56</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.74</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.30</td>\n",
       "      <td>0.53</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.83</td>\n",
       "      <td>0.48</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.53</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.48</td>\n",
       "      <td>Charmm-Drude polarizable2023</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2304)</td>\n",
       "      <td>308.0</td>\n",
       "      <td>751</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.57</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.37</td>\n",
       "      <td>CHARMM36-UA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:15254)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.63</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.46</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>482</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.77</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.49</td>\n",
       "      <td>GROMOS-CKP</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.10</td>\n",
       "      <td>0.23</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.18</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>730</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.52</td>\n",
       "      <td>0.72</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.48</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>349</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.66</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.52</td>\n",
       "      <td>GROMOS 43A1-S3</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(128:3552)</td>\n",
       "      <td>313.0</td>\n",
       "      <td>86</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.87</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.51</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(336:13460)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.19</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>195</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.53</td>\n",
       "      <td>0.27</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.29</td>\n",
       "      <td>Charmm-Drude</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(144:5040)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.79</td>\n",
       "      <td>0.77</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.52</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPE:SOL</td>\n",
       "      <td>(500:25000)</td>\n",
       "      <td>310.0</td>\n",
       "      <td>414</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total                    Forcefield Molecules  \\\n",
       "0   0.52  0.27       0.54   0.44                      CHARMM36  SOL:POPE   \n",
       "1   0.14  0.07       0.53   0.25                      CHARMM36  SOL:POPE   \n",
       "2   0.56  0.26       0.32   0.38                   CHARMM36-UA  POPE:SOL   \n",
       "3   0.80  0.58       0.30   0.56  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "4   0.74  0.56       0.30   0.53  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "5   0.83  0.48       0.29   0.53                    GROMOS-CKP  POPE:SOL   \n",
       "6   0.60  0.54       0.28   0.48  Charmm-Drude polarizable2023  POPE:SOL   \n",
       "7   0.57  0.28       0.27   0.37                   CHARMM36-UA  POPE:SOL   \n",
       "8   0.63  0.49       0.27   0.46                    GROMOS-CKP  POPE:SOL   \n",
       "9   0.77  0.49       0.22   0.49                    GROMOS-CKP  POPE:SOL   \n",
       "10  0.10  0.23       0.21   0.18                        AMOEBA  POPE:SOL   \n",
       "11  0.52  0.72       0.20   0.48                GROMOS 43A1-S3  POPE:SOL   \n",
       "12  0.66  0.71       0.18   0.52                GROMOS 43A1-S3  POPE:SOL   \n",
       "13  0.87  0.57       0.10   0.51                       Slipids  POPE:SOL   \n",
       "14  0.86  0.57       0.10   0.51                       Slipids  POPE:SOL   \n",
       "15  0.12  0.35       0.09   0.19                       Lipid17  POPE:SOL   \n",
       "16  0.53  0.27       0.06   0.29                  Charmm-Drude  POPE:SOL   \n",
       "17  0.79  0.77       0.01   0.52                       Slipids  POPE:SOL   \n",
       "\n",
       "   Number of molecules  Temperature   ID  \n",
       "0           (5760:144)        310.0  430  \n",
       "1          (25000:500)        310.0   67  \n",
       "2          (336:15254)        310.0  352  \n",
       "3            (72:2304)        308.0  747  \n",
       "4            (72:2304)        308.0  750  \n",
       "5          (500:25000)        310.0  400  \n",
       "6            (72:2304)        308.0  751  \n",
       "7          (336:15254)        310.0  233  \n",
       "8           (128:3552)        313.0  482  \n",
       "9           (128:3552)        313.0  328  \n",
       "10           (72:2880)        310.0  730  \n",
       "11          (128:3552)        313.0  349  \n",
       "12          (128:3552)        313.0   86  \n",
       "13         (336:13460)        310.0   29  \n",
       "14         (336:13460)        310.0   74  \n",
       "15         (500:25000)        310.0  195  \n",
       "16          (144:5040)        310.0  731  \n",
       "17         (500:25000)        310.0  414  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Quality of headgroup  of  PYPC\n",
      "File not found\n",
      "Quality of headgroup  of  PAzePCprot\n",
      "File not found\n",
      "Quality of headgroup  of  PAzePCdeprot\n",
      "File not found\n",
      "Quality of headgroup  of  DMPC\n",
      "File not found\n",
      "Quality of headgroup  of  DPPC\n",
      "File not found\n",
      "Quality of headgroup  of  DPPE\n",
      "File not found\n",
      "Quality of headgroup  of  DPPG\n",
      "File not found\n",
      "Quality of headgroup  of  DEPC\n",
      "File not found\n",
      "Quality of headgroup  of  DRPC\n",
      "File not found\n",
      "Quality of headgroup  of  DYPC\n",
      "File not found\n",
      "Quality of headgroup  of  DLPC\n",
      "File not found\n",
      "Quality of headgroup  of  DLIPC\n",
      "File not found\n",
      "Quality of headgroup  of  DOG\n",
      "File not found\n",
      "Quality of headgroup  of  DOPC\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
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       "\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.6</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.6</td>\n",
       "      <td>0.58</td>\n",
       "      <td>AMOEBA</td>\n",
       "      <td>DOPC:SOL</td>\n",
       "      <td>(72:2880)</td>\n",
       "      <td>303</td>\n",
       "      <td>742</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   sn-1  sn-2  headgroup  total Forcefield Molecules Number of molecules  \\\n",
       "0   0.6  0.54        0.6   0.58     AMOEBA  DOPC:SOL           (72:2880)   \n",
       "\n",
       "   Temperature   ID  \n",
       "0          303  742  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Quality of headgroup  of  DOPE\n",
      "File not found\n",
      "Quality of headgroup  of  DDOPC\n",
      "File not found\n",
      "Quality of headgroup  of  DOPS\n",
      "File not found\n",
      "Quality of headgroup  of  DSPC\n",
      "File not found\n",
      "Quality of headgroup  of  DAPC\n",
      "File not found\n",
      "Quality of headgroup  of  DMTAP\n",
      "File not found\n",
      "Quality of headgroup  of  SDG\n",
      "File not found\n",
      "Quality of headgroup  of  SDPE\n",
      "File not found\n",
      "Quality of headgroup  of  SOPC\n",
      "File not found\n",
      "Quality of headgroup  of  POPI\n",
      "File not found\n",
      "Quality of headgroup  of  SAPI\n",
      "File not found\n",
      "Quality of headgroup  of  SAPI24\n",
      "File not found\n",
      "Quality of headgroup  of  SLPI\n",
      "File not found\n",
      "Quality of headgroup  of  CER\n",
      "File not found\n",
      "Quality of headgroup  of  CER180\n",
      "File not found\n",
      "Quality of headgroup  of  CHOL\n",
      "File not found\n",
      "Quality of headgroup  of  DCHOL\n",
      "File not found\n",
      "Quality of headgroup  of  DHMDMAB\n",
      "File not found\n",
      "Quality of headgroup  of  SLiPC\n",
      "File not found\n",
      "Quality of headgroup  of  SM16\n",
      "File not found\n",
      "Quality of headgroup  of  SM18\n",
      "File not found\n",
      "Quality of headgroup  of  TOCL\n",
      "File not found\n",
      "Quality of headgroup  of  GM1\n",
      "File not found\n"
     ]
    }
   ],
   "source": [
    "Fragments = ['total','sn-1','sn-2','headgroup']\n",
    "\n",
    "for SortBasedOn in Fragments:\n",
    "    for lipid in lipids_dict:\n",
    "        print('Quality of',SortBasedOn,' of ',lipid)\n",
    "        FFrankingPath = databankPath +  '/Data/Ranking/' + lipid + '_' + SortBasedOn + '_Ranking.json'\n",
    "    \n",
    "        try:\n",
    "            with open(FFrankingPath) as json_file:\n",
    "                FFranking = json.load(json_file)\n",
    "            json_file.close()\n",
    "        except:\n",
    "            print('File not found')\n",
    "            continue\n",
    "            \n",
    "        ShowTable(FFranking,lipid)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Show form factor ranking only for systems with a specific lipid (cholesterol as an example)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>FFQuality</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>tails</th>\n",
       "      <th>total</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.07</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:4000:16)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>662</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.17</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:64000:256)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>667</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.17</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:16000:64)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>666</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.23</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:64000:256)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>677</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.23</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:16000:64)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>706</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.26</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:3600:8)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>680</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.26</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:3600:8)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>665</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.27</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>589</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.40</td>\n",
       "      <td>0.27</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.33</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>206</td>\n",
       "      <td>0.04</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.36</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:57600:128)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>660</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.36</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:14400:32)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>695</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.44</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:57600:128)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>697</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.44</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:14400:32)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>681</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.46</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:57600:128)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>663</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.46</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:14400:32)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>689</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.53</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>369</td>\n",
       "      <td>0.42</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.44</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>0.54</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:3600:8)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>672</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>0.63</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:4000:16)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>702</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>0.65</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>566</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.58</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>0.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:16000:64)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>687</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>0.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:64000:256)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>691</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>0.75</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>305</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.39</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>0.93</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:4000:16)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>692</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>1.14</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(1024:128:57600)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>426</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>1.14</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:32:14400)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>119</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>1.19</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>59</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>1.24</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:8:3600)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>109</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>1.29</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>299</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>1.43</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(1024:256:64000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>88</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>1.43</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>421</td>\n",
       "      <td>0.28</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>1.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(24:100:4960)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>610</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>1.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:64:16000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>72</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>1.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:16:4000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>525</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>1.53</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:20800:160)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>694</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>1.53</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:83200:640)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>673</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>1.63</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:83200:640)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>670</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>1.63</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:20800:160)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>668</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>1.73</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:5200:40)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>688</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>1.73</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:5200:40)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>661</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>1.75</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:6000:56)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>703</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>1.75</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:96000:896)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>682</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>1.75</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:24000:224)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>712</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>2.03</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:83200:640)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>698</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>2.03</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:5200:40)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>716</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>2.03</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:20800:160)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>679</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>2.05</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:24000:224)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>699</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>2.05</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:96000:896)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>671</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>2.05</td>\n",
       "      <td>MacRog</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:6000:56)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>704</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>2.13</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(1024:640:83200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>550</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>2.23</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:40:5200)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>620</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>2.23</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:160:20800)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>275</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>2.25</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(1024:96000:896)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>717</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>2.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(1024:896:96000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>543</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>2.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:56:6000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>2.25</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:224:24000)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>166</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>2.35</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(256:24000:224)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>714</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>2.35</td>\n",
       "      <td>Lipid17</td>\n",
       "      <td>POPC:SOL:CHOL</td>\n",
       "      <td>(64:6000:56)</td>\n",
       "      <td>298.15</td>\n",
       "      <td>707</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>2.99</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>9</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.19</td>\n",
       "      <td>0.20</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>3.19</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>250</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.22</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>3.29</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>85</td>\n",
       "      <td>0.14</td>\n",
       "      <td>0.22</td>\n",
       "      <td>0.21</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>3.39</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.00</td>\n",
       "      <td>82</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.20</td>\n",
       "      <td>0.21</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>3.59</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>451</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "      <td>0.18</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>3.69</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.00</td>\n",
       "      <td>13</td>\n",
       "      <td>0.16</td>\n",
       "      <td>0.15</td>\n",
       "      <td>0.17</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    FFQuality                                        Forcefield  \\\n",
       "0        0.07                                           Lipid17   \n",
       "1        0.17                                           Lipid17   \n",
       "2        0.17                                           Lipid17   \n",
       "3        0.23                                            MacRog   \n",
       "4        0.23                                            MacRog   \n",
       "5        0.26                                           Lipid17   \n",
       "6        0.26                                            MacRog   \n",
       "7        0.27  Berger and Modified Höltje model for cholesterol   \n",
       "8        0.33  Berger and Modified Höltje model for cholesterol   \n",
       "9        0.36                                            MacRog   \n",
       "10       0.36                                            MacRog   \n",
       "11       0.44                                           Slipids   \n",
       "12       0.44                                           Slipids   \n",
       "13       0.46                                           Lipid17   \n",
       "14       0.46                                           Lipid17   \n",
       "15       0.53                                           Lipid14   \n",
       "16       0.54                                           Slipids   \n",
       "17       0.63                                            MacRog   \n",
       "18       0.65                                           Lipid14   \n",
       "19       0.73                                           Slipids   \n",
       "20       0.73                                           Slipids   \n",
       "21       0.75  Berger and Modified Höltje model for cholesterol   \n",
       "22       0.93                                           Slipids   \n",
       "23       1.14                                          CHARMM36   \n",
       "24       1.14                                          CHARMM36   \n",
       "25       1.19                                            Berger   \n",
       "26       1.24                                          CHARMM36   \n",
       "27       1.29  Berger and Modified Höltje model for cholesterol   \n",
       "28       1.43                                          CHARMM36   \n",
       "29       1.43                                           Lipid14   \n",
       "30       1.53                                          CHARMM36   \n",
       "31       1.53                                          CHARMM36   \n",
       "32       1.53                                          CHARMM36   \n",
       "33       1.53                                           Lipid17   \n",
       "34       1.53                                           Lipid17   \n",
       "35       1.63                                           Slipids   \n",
       "36       1.63                                           Slipids   \n",
       "37       1.73                                           Lipid17   \n",
       "38       1.73                                           Slipids   \n",
       "39       1.75                                           Slipids   \n",
       "40       1.75                                           Slipids   \n",
       "41       1.75                                           Slipids   \n",
       "42       2.03                                            MacRog   \n",
       "43       2.03                                            MacRog   \n",
       "44       2.03                                            MacRog   \n",
       "45       2.05                                            MacRog   \n",
       "46       2.05                                            MacRog   \n",
       "47       2.05                                            MacRog   \n",
       "48       2.13                                          CHARMM36   \n",
       "49       2.23                                          CHARMM36   \n",
       "50       2.23                                          CHARMM36   \n",
       "51       2.25                                           Lipid17   \n",
       "52       2.25                                          CHARMM36   \n",
       "53       2.25                                          CHARMM36   \n",
       "54       2.25                                          CHARMM36   \n",
       "55       2.35                                           Lipid17   \n",
       "56       2.35                                           Lipid17   \n",
       "57       2.99                                          CHARMM36   \n",
       "58       3.19                                           Slipids   \n",
       "59       3.29                                           Lipid14   \n",
       "60       3.39                                           slipids   \n",
       "61       3.59                                          CHARMM36   \n",
       "62       3.69                                          CHARMM36   \n",
       "\n",
       "        Molecules Number of molecules  Temperature   ID  headgroup  tails  \\\n",
       "0   POPC:SOL:CHOL        (64:4000:16)       298.15  662        NaN    NaN   \n",
       "1   POPC:SOL:CHOL    (1024:64000:256)       298.15  667        NaN    NaN   \n",
       "2   POPC:SOL:CHOL      (256:16000:64)       298.15  666        NaN    NaN   \n",
       "3   POPC:SOL:CHOL    (1024:64000:256)       298.15  677        NaN    NaN   \n",
       "4   POPC:SOL:CHOL      (256:16000:64)       298.15  706        NaN    NaN   \n",
       "5   POPC:SOL:CHOL         (64:3600:8)       298.15  680        NaN    NaN   \n",
       "6   POPC:SOL:CHOL         (64:3600:8)       298.15  665        NaN    NaN   \n",
       "7   POPC:CHOL:SOL       (110:18:8481)       298.00  589       0.02   0.40   \n",
       "8   POPC:CHOL:SOL        (84:44:6794)       298.00  206       0.04   0.07   \n",
       "9   POPC:SOL:CHOL    (1024:57600:128)       298.15  660        NaN    NaN   \n",
       "10  POPC:SOL:CHOL      (256:14400:32)       298.15  695        NaN    NaN   \n",
       "11  POPC:SOL:CHOL    (1024:57600:128)       298.15  697        NaN    NaN   \n",
       "12  POPC:SOL:CHOL      (256:14400:32)       298.15  681        NaN    NaN   \n",
       "13  POPC:SOL:CHOL    (1024:57600:128)       298.15  663        NaN    NaN   \n",
       "14  POPC:SOL:CHOL      (256:14400:32)       298.15  689        NaN    NaN   \n",
       "15  POPC:CHOL:SOL       (108:20:3968)       303.00  369       0.42   0.46   \n",
       "16  POPC:SOL:CHOL         (64:3600:8)       298.15  672        NaN    NaN   \n",
       "17  POPC:SOL:CHOL        (64:4000:16)       298.15  702        NaN    NaN   \n",
       "18  POPC:CHOL:SOL        (120:8:3968)       303.00  566       0.51   0.62   \n",
       "19  POPC:SOL:CHOL      (256:16000:64)       298.15  687        NaN    NaN   \n",
       "20  POPC:SOL:CHOL    (1024:64000:256)       298.15  691        NaN    NaN   \n",
       "21  POPC:CHOL:SOL        (120:8:7290)       298.00  305       0.02   0.58   \n",
       "22  POPC:SOL:CHOL        (64:4000:16)       298.15  692        NaN    NaN   \n",
       "23  POPC:CHOL:SOL    (1024:128:57600)       298.15  426        NaN    NaN   \n",
       "24  POPC:CHOL:SOL      (256:32:14400)       298.15  119        NaN    NaN   \n",
       "25  POPC:CHOL:SOL     (256:256:20480)       303.00   59       0.02   0.09   \n",
       "26  POPC:CHOL:SOL         (64:8:3600)       298.15  109        NaN    NaN   \n",
       "27  POPC:CHOL:SOL       (64:64:10314)       298.00  299       0.02   0.09   \n",
       "28  POPC:CHOL:SOL    (1024:256:64000)       298.15   88        NaN    NaN   \n",
       "29  POPC:CHOL:SOL        (84:44:3968)       303.00  421       0.28   0.12   \n",
       "30  CHOL:POPC:SOL       (24:100:4960)       303.00  610        NaN    NaN   \n",
       "31  POPC:CHOL:SOL      (256:64:16000)       298.15   72        NaN    NaN   \n",
       "32  POPC:CHOL:SOL        (64:16:4000)       298.15  525        NaN    NaN   \n",
       "33  POPC:SOL:CHOL     (256:20800:160)       298.15  694        NaN    NaN   \n",
       "34  POPC:SOL:CHOL    (1024:83200:640)       298.15  673        NaN    NaN   \n",
       "35  POPC:SOL:CHOL    (1024:83200:640)       298.15  670        NaN    NaN   \n",
       "36  POPC:SOL:CHOL     (256:20800:160)       298.15  668        NaN    NaN   \n",
       "37  POPC:SOL:CHOL        (64:5200:40)       298.15  688        NaN    NaN   \n",
       "38  POPC:SOL:CHOL        (64:5200:40)       298.15  661        NaN    NaN   \n",
       "39  POPC:SOL:CHOL        (64:6000:56)       298.15  703        NaN    NaN   \n",
       "40  POPC:SOL:CHOL    (1024:96000:896)       298.15  682        NaN    NaN   \n",
       "41  POPC:SOL:CHOL     (256:24000:224)       298.15  712        NaN    NaN   \n",
       "42  POPC:SOL:CHOL    (1024:83200:640)       298.15  698        NaN    NaN   \n",
       "43  POPC:SOL:CHOL        (64:5200:40)       298.15  716        NaN    NaN   \n",
       "44  POPC:SOL:CHOL     (256:20800:160)       298.15  679        NaN    NaN   \n",
       "45  POPC:SOL:CHOL     (256:24000:224)       298.15  699        NaN    NaN   \n",
       "46  POPC:SOL:CHOL    (1024:96000:896)       298.15  671        NaN    NaN   \n",
       "47  POPC:SOL:CHOL        (64:6000:56)       298.15  704        NaN    NaN   \n",
       "48  POPC:CHOL:SOL    (1024:640:83200)       298.15  550        NaN    NaN   \n",
       "49  POPC:CHOL:SOL        (64:40:5200)       298.15  620        NaN    NaN   \n",
       "50  POPC:CHOL:SOL     (256:160:20800)       298.15  275        NaN    NaN   \n",
       "51  POPC:SOL:CHOL    (1024:96000:896)       298.15  717        NaN    NaN   \n",
       "52  POPC:CHOL:SOL    (1024:896:96000)       298.15  543        NaN    NaN   \n",
       "53  POPC:CHOL:SOL        (64:56:6000)       298.15   91        NaN    NaN   \n",
       "54  POPC:CHOL:SOL     (256:224:24000)       298.15  166        NaN    NaN   \n",
       "55  POPC:SOL:CHOL     (256:24000:224)       298.15  714        NaN    NaN   \n",
       "56  POPC:SOL:CHOL        (64:6000:56)       298.15  707        NaN    NaN   \n",
       "57  CHOL:POPC:SOL        (80:80:4496)       303.00    9       0.15   0.19   \n",
       "58  CHOL:POPC:SOL      (122:122:9760)       303.00  250       0.18   0.22   \n",
       "59  POPC:CHOL:SOL        (64:64:3968)       303.00   85       0.14   0.22   \n",
       "60  CHOL:POPC:SOL     (256:256:20334)       298.00   82       0.18   0.20   \n",
       "61  POPC:CHOL:SOL        (80:80:7200)       303.00  451       0.15   0.17   \n",
       "62  CHOL:POPC:SOL      (122:122:9760)       303.00   13       0.16   0.15   \n",
       "\n",
       "    total  \n",
       "0     NaN  \n",
       "1     NaN  \n",
       "2     NaN  \n",
       "3     NaN  \n",
       "4     NaN  \n",
       "5     NaN  \n",
       "6     NaN  \n",
       "7    0.27  \n",
       "8    0.06  \n",
       "9     NaN  \n",
       "10    NaN  \n",
       "11    NaN  \n",
       "12    NaN  \n",
       "13    NaN  \n",
       "14    NaN  \n",
       "15   0.44  \n",
       "16    NaN  \n",
       "17    NaN  \n",
       "18   0.58  \n",
       "19    NaN  \n",
       "20    NaN  \n",
       "21   0.39  \n",
       "22    NaN  \n",
       "23    NaN  \n",
       "24    NaN  \n",
       "25   0.08  \n",
       "26    NaN  \n",
       "27   0.08  \n",
       "28    NaN  \n",
       "29   0.17  \n",
       "30    NaN  \n",
       "31    NaN  \n",
       "32    NaN  \n",
       "33    NaN  \n",
       "34    NaN  \n",
       "35    NaN  \n",
       "36    NaN  \n",
       "37    NaN  \n",
       "38    NaN  \n",
       "39    NaN  \n",
       "40    NaN  \n",
       "41    NaN  \n",
       "42    NaN  \n",
       "43    NaN  \n",
       "44    NaN  \n",
       "45    NaN  \n",
       "46    NaN  \n",
       "47    NaN  \n",
       "48    NaN  \n",
       "49    NaN  \n",
       "50    NaN  \n",
       "51    NaN  \n",
       "52    NaN  \n",
       "53    NaN  \n",
       "54    NaN  \n",
       "55    NaN  \n",
       "56    NaN  \n",
       "57   0.20  \n",
       "58   0.22  \n",
       "59   0.21  \n",
       "60   0.21  \n",
       "61   0.18  \n",
       "62   0.17  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "### This is showing the ranking only for systems containing cholesterol\n",
    "\n",
    "FFrankingPath = databankPath + '/Data/Ranking/SYSTEM_FormFactor_Ranking.json'\n",
    "lipid = 'CHOL'\n",
    "\n",
    "with open(FFrankingPath) as json_file:\n",
    "    FFranking = json.load(json_file)\n",
    "json_file.close()\n",
    "\n",
    "NewRank = []\n",
    "for i in FFranking:\n",
    "    if lipid in i['system']['COMPOSITION']:\n",
    "        NewRank.append(i)\n",
    "   \n",
    "ShowTable(NewRank,'TotalQuality')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Show sn-1 ranking only for systems with POPC and CHOLESTEROL"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sn-1</th>\n",
       "      <th>sn-2</th>\n",
       "      <th>headgroup</th>\n",
       "      <th>total</th>\n",
       "      <th>Forcefield</th>\n",
       "      <th>Molecules</th>\n",
       "      <th>Number of molecules</th>\n",
       "      <th>Temperature</th>\n",
       "      <th>ID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.86</td>\n",
       "      <td>0.55</td>\n",
       "      <td>0.58</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:3968)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.82</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.45</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(120:8:7290)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.76</td>\n",
       "      <td>0.51</td>\n",
       "      <td>0.59</td>\n",
       "      <td>0.62</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(108:20:3968)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0.73</td>\n",
       "      <td>0.52</td>\n",
       "      <td>0.74</td>\n",
       "      <td>0.66</td>\n",
       "      <td>Slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.65</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.56</td>\n",
       "      <td>0.59</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:3968)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>85</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>0.60</td>\n",
       "      <td>0.49</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.60</td>\n",
       "      <td>slipids</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(256:256:20334)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>82</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>0.47</td>\n",
       "      <td>0.45</td>\n",
       "      <td>0.61</td>\n",
       "      <td>0.51</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(80:80:7200)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>0.44</td>\n",
       "      <td>0.39</td>\n",
       "      <td>0.64</td>\n",
       "      <td>0.49</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(122:122:9760)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.42</td>\n",
       "      <td>0.57</td>\n",
       "      <td>0.62</td>\n",
       "      <td>0.53</td>\n",
       "      <td>CHARMM36</td>\n",
       "      <td>CHOL:POPC:SOL</td>\n",
       "      <td>(80:80:4496)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>0.37</td>\n",
       "      <td>0.71</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.37</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(110:18:8481)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>0.36</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.54</td>\n",
       "      <td>0.52</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(52:76:3968)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>0.27</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(256:256:20480)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>0.18</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.65</td>\n",
       "      <td>0.40</td>\n",
       "      <td>Lipid14</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:3968)</td>\n",
       "      <td>303.0</td>\n",
       "      <td>421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>0.17</td>\n",
       "      <td>0.24</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.16</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(64:64:10314)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>299</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>0.12</td>\n",
       "      <td>0.18</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.13</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(50:78:5782)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>0.08</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.15</td>\n",
       "      <td>Berger and Modified Höltje model for cholesterol</td>\n",
       "      <td>POPC:CHOL:SOL</td>\n",
       "      <td>(84:44:6794)</td>\n",
       "      <td>298.0</td>\n",
       "      <td>206</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    sn-1  sn-2  headgroup  total  \\\n",
       "0   0.86  0.55       0.58   0.66   \n",
       "1   0.82  0.50       0.03   0.45   \n",
       "2   0.76  0.51       0.59   0.62   \n",
       "3   0.73  0.52       0.74   0.66   \n",
       "4   0.65  0.57       0.56   0.59   \n",
       "5   0.60  0.49       0.71   0.60   \n",
       "6   0.47  0.45       0.61   0.51   \n",
       "7   0.44  0.39       0.64   0.49   \n",
       "8   0.42  0.57       0.62   0.53   \n",
       "9   0.37  0.71       0.03   0.37   \n",
       "10  0.36  0.67       0.54   0.52   \n",
       "11  0.27  0.12       0.06   0.15   \n",
       "12  0.18  0.38       0.65   0.40   \n",
       "13  0.17  0.24       0.07   0.16   \n",
       "14  0.12  0.18       0.08   0.13   \n",
       "15  0.08  0.26       0.10   0.15   \n",
       "\n",
       "                                          Forcefield      Molecules  \\\n",
       "0                                            Lipid14  POPC:CHOL:SOL   \n",
       "1   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "2                                            Lipid14  POPC:CHOL:SOL   \n",
       "3                                            Slipids  CHOL:POPC:SOL   \n",
       "4                                            Lipid14  POPC:CHOL:SOL   \n",
       "5                                            slipids  CHOL:POPC:SOL   \n",
       "6                                           CHARMM36  POPC:CHOL:SOL   \n",
       "7                                           CHARMM36  CHOL:POPC:SOL   \n",
       "8                                           CHARMM36  CHOL:POPC:SOL   \n",
       "9   Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "10                                           Lipid14  POPC:CHOL:SOL   \n",
       "11                                            Berger  POPC:CHOL:SOL   \n",
       "12                                           Lipid14  POPC:CHOL:SOL   \n",
       "13  Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "14  Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "15  Berger and Modified Höltje model for cholesterol  POPC:CHOL:SOL   \n",
       "\n",
       "   Number of molecules  Temperature   ID  \n",
       "0         (120:8:3968)        303.0  566  \n",
       "1         (120:8:7290)        298.0  305  \n",
       "2        (108:20:3968)        303.0  369  \n",
       "3       (122:122:9760)        303.0  250  \n",
       "4         (64:64:3968)        303.0   85  \n",
       "5      (256:256:20334)        298.0   82  \n",
       "6         (80:80:7200)        303.0  451  \n",
       "7       (122:122:9760)        303.0   13  \n",
       "8         (80:80:4496)        303.0    9  \n",
       "9        (110:18:8481)        298.0  589  \n",
       "10        (52:76:3968)        303.0  490  \n",
       "11     (256:256:20480)        303.0   59  \n",
       "12        (84:44:3968)        303.0  421  \n",
       "13       (64:64:10314)        298.0  299  \n",
       "14        (50:78:5782)        298.0   15  \n",
       "15        (84:44:6794)        298.0  206  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "### This is showing the ranking only for systems containing POPC and cholesterol\n",
    "\n",
    "FFrankingPath = databankPath + '/Data/Ranking/POPC_sn-1_Ranking.json'\n",
    "lipid = 'CHOL'\n",
    "\n",
    "\n",
    "with open(FFrankingPath) as json_file:\n",
    "    FFranking = json.load(json_file)\n",
    "json_file.close()\n",
    "\n",
    "NewRank = []\n",
    "for i in FFranking:\n",
    "    #print(i)\n",
    "    #for tst in i:\n",
    "    #    print(tst)\n",
    "    if lipid in i['system']['COMPOSITION']:\n",
    "        NewRank.append(i)\n",
    "   \n",
    "ShowTable(NewRank,'POPC')\n"
   ]
  },
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   "outputs": [],
   "source": []
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