notebooks/data_mining.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Data mining using pyiron tables"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "In this example, the data mining capabilities of pyiron using the `PyironTables` class is demonstrated by computing and contrasting the ground state properties of fcc-Al using various force fields."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from pyiron import Project\n",
    "import numpy as np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "pr = Project(\"potential_scan\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Creating a dummy job to get list of potentials\n",
    "\n",
    "In order to get the list of available LAMMPS potentials, a dummy job with an Al bulk structure is created"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "dummy_job = pr.create_job(pr.job_type.Lammps, \"dummy_job\")\n",
    "dummy_job.structure = pr.create_ase_bulk(\"Al\")\n",
    "# Chosing only select potentials to run (you can play with these valuess)\n",
    "num_potentials = 5\n",
    "potential_list = dummy_job.list_potentials()[:num_potentials]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Creating a Murnaghan job for each potential in their respective subprojects\n",
    "\n",
    "A separate Murnaghan job (to compute equilibrium lattice constant and the bulk modulus) is created and run for every potential"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job murn_Al was saved and received the ID: 1\n",
      "The job strain_0_9 was saved and received the ID: 2\n",
      "The job strain_0_92 was saved and received the ID: 3\n",
      "The job strain_0_94 was saved and received the ID: 4\n",
      "The job strain_0_96 was saved and received the ID: 5\n",
      "The job strain_0_98 was saved and received the ID: 6\n",
      "The job strain_1_0 was saved and received the ID: 7\n",
      "The job strain_1_02 was saved and received the ID: 8\n",
      "The job strain_1_04 was saved and received the ID: 9\n",
      "The job strain_1_06 was saved and received the ID: 10\n",
      "The job strain_1_08 was saved and received the ID: 11\n",
      "The job strain_1_1 was saved and received the ID: 12\n",
      "job_id:  2 finished\n",
      "job_id:  3 finished\n",
      "job_id:  4 finished\n",
      "job_id:  5 finished\n",
      "job_id:  6 finished\n",
      "job_id:  7 finished\n",
      "job_id:  8 finished\n",
      "job_id:  9 finished\n",
      "job_id:  10 finished\n",
      "job_id:  11 finished\n",
      "job_id:  12 finished\n",
      "The job murn_Al was saved and received the ID: 13\n",
      "The job strain_0_9 was saved and received the ID: 14\n",
      "The job strain_0_92 was saved and received the ID: 15\n",
      "The job strain_0_94 was saved and received the ID: 16\n",
      "The job strain_0_96 was saved and received the ID: 17\n",
      "The job strain_0_98 was saved and received the ID: 18\n",
      "The job strain_1_0 was saved and received the ID: 19\n",
      "The job strain_1_02 was saved and received the ID: 20\n",
      "The job strain_1_04 was saved and received the ID: 21\n",
      "The job strain_1_06 was saved and received the ID: 22\n",
      "The job strain_1_08 was saved and received the ID: 23\n",
      "The job strain_1_1 was saved and received the ID: 24\n",
      "job_id:  14 finished\n",
      "job_id:  15 finished\n",
      "job_id:  16 finished\n",
      "job_id:  17 finished\n",
      "job_id:  18 finished\n",
      "job_id:  19 finished\n",
      "job_id:  20 finished\n",
      "job_id:  21 finished\n",
      "job_id:  22 finished\n",
      "job_id:  23 finished\n",
      "job_id:  24 finished\n",
      "The job murn_Al was saved and received the ID: 25\n",
      "The job strain_0_9 was saved and received the ID: 26\n",
      "The job strain_0_92 was saved and received the ID: 27\n",
      "The job strain_0_94 was saved and received the ID: 28\n",
      "The job strain_0_96 was saved and received the ID: 29\n",
      "The job strain_0_98 was saved and received the ID: 30\n",
      "The job strain_1_0 was saved and received the ID: 31\n",
      "The job strain_1_02 was saved and received the ID: 32\n",
      "The job strain_1_04 was saved and received the ID: 33\n",
      "The job strain_1_06 was saved and received the ID: 34\n",
      "The job strain_1_08 was saved and received the ID: 35\n",
      "The job strain_1_1 was saved and received the ID: 36\n",
      "job_id:  26 finished\n",
      "job_id:  27 finished\n",
      "job_id:  28 finished\n",
      "job_id:  29 finished\n",
      "job_id:  30 finished\n",
      "job_id:  31 finished\n",
      "job_id:  32 finished\n",
      "job_id:  33 finished\n",
      "job_id:  34 finished\n",
      "job_id:  35 finished\n",
      "job_id:  36 finished\n",
      "The job murn_Al was saved and received the ID: 37\n",
      "The job strain_0_9 was saved and received the ID: 38\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "2020-05-01 14:22:19,979 - pyiron_log - WARNING - Job aborted\n",
      "2020-05-01 14:22:19,982 - pyiron_log - WARNING - LAMMPS (3 Mar 2020)\n",
      "Reading data file ...\n",
      "  orthogonal box = (0 0 0) to (3.91023 3.91023 3.91023)\n",
      "  1 by 1 by 1 MPI processor grid\n",
      "  reading atoms ...\n",
      "  4 atoms\n",
      "  read_data CPU = 0.00191307 secs\n",
      "ERROR: MEAM library error 3 (src/USER-MEAMC/pair_meamc.cpp:596)\n",
      "Last command: pair_coeff * * MgAlZn.library.meam Mg Al MgAlZn.parameter.meam Mg Al Zn\n",
      "\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job murn_Al was saved and received the ID: 39\n",
      "The job strain_0_9 was saved and received the ID: 40\n",
      "The job strain_0_92 was saved and received the ID: 41\n",
      "The job strain_0_94 was saved and received the ID: 42\n",
      "The job strain_0_96 was saved and received the ID: 43\n",
      "The job strain_0_98 was saved and received the ID: 44\n",
      "The job strain_1_0 was saved and received the ID: 45\n",
      "The job strain_1_02 was saved and received the ID: 46\n",
      "The job strain_1_04 was saved and received the ID: 47\n",
      "The job strain_1_06 was saved and received the ID: 48\n",
      "The job strain_1_08 was saved and received the ID: 49\n",
      "The job strain_1_1 was saved and received the ID: 50\n",
      "job_id:  40 finished\n",
      "job_id:  41 finished\n",
      "job_id:  42 finished\n",
      "job_id:  43 finished\n",
      "job_id:  44 finished\n",
      "job_id:  45 finished\n",
      "job_id:  46 finished\n",
      "job_id:  47 finished\n",
      "job_id:  48 finished\n",
      "job_id:  49 finished\n",
      "job_id:  50 finished\n"
     ]
    }
   ],
   "source": [
    "for pot in potential_list:\n",
    "    pot_str = pot.replace(\"-\", \"_\")\n",
    "    # open a subproject within a project\n",
    "    with pr.open(pot_str) as pr_sub:\n",
    "        # no need for unique job name if in different subprojects \n",
    "        job_name = \"murn_Al\"\n",
    "        # Use the subproject to create the jobs\n",
    "        murn = pr_sub.create_job(pr.job_type.Murnaghan, job_name)\n",
    "        job_ref = pr_sub.create_job(pr.job_type.Lammps, \"Al_ref\")\n",
    "        job_ref.structure = pr.create_ase_bulk(\"Al\", cubic=True)\n",
    "        job_ref.potential = pot\n",
    "        job_ref.calc_minimize()\n",
    "        murn.ref_job = job_ref\n",
    "        # Some potentials may not work with certain LAMMPS compilations.\n",
    "        # Therefore, we need to have a little exception handling\n",
    "        try:\n",
    "            murn.run()\n",
    "        except RuntimeError:\n",
    "            pass"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "If you inspect the job table, you would find that each Murnaghan job generates various small LAMMPS jobs (see column `hamilton`). Some of these jobs might have failed with status `aborted`."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
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       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/</td>\n",
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       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/</td>\n",
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       "      <td>Al4</td>\n",
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       "      <td>/strain_1_1</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:20:49.872971</td>\n",
       "      <td>2020-05-01 14:20:51.002065</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
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       "      <th>12</th>\n",
       "      <td>13</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>murn_Al</td>\n",
       "      <td>/murn_Al</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/</td>\n",
       "      <td>2020-05-01 14:20:52.854206</td>\n",
       "      <td>2020-05-01 14:21:40.211332</td>\n",
       "      <td>47.0</td>\n",
       "      <td>pyiron@cmdell17#1#11/11</td>\n",
       "      <td>Murnaghan</td>\n",
       "      <td>0.3.0</td>\n",
       "      <td>None</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>14</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_9</td>\n",
       "      <td>/strain_0_9</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:20:54.595238</td>\n",
       "      <td>2020-05-01 14:20:55.863602</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>15</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_92</td>\n",
       "      <td>/strain_0_92</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:20:58.465134</td>\n",
       "      <td>2020-05-01 14:20:59.616677</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>16</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_94</td>\n",
       "      <td>/strain_0_94</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:02.323952</td>\n",
       "      <td>2020-05-01 14:21:03.842627</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>17</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_96</td>\n",
       "      <td>/strain_0_96</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:07.120770</td>\n",
       "      <td>2020-05-01 14:21:08.247122</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>18</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_98</td>\n",
       "      <td>/strain_0_98</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:10.867935</td>\n",
       "      <td>2020-05-01 14:21:12.084671</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>19</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_0</td>\n",
       "      <td>/strain_1_0</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:14.859515</td>\n",
       "      <td>2020-05-01 14:21:15.890379</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>20</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_02</td>\n",
       "      <td>/strain_1_02</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:18.333658</td>\n",
       "      <td>2020-05-01 14:21:19.773168</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>21</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_04</td>\n",
       "      <td>/strain_1_04</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:23.134672</td>\n",
       "      <td>2020-05-01 14:21:24.701105</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>22</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_06</td>\n",
       "      <td>/strain_1_06</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:28.160753</td>\n",
       "      <td>2020-05-01 14:21:29.635477</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>23</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_08</td>\n",
       "      <td>/strain_1_08</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:32.177125</td>\n",
       "      <td>2020-05-01 14:21:33.407034</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>24</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_1</td>\n",
       "      <td>/strain_1_1</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:36.544373</td>\n",
       "      <td>2020-05-01 14:21:38.079025</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>13.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>25</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>murn_Al</td>\n",
       "      <td>/murn_Al</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/</td>\n",
       "      <td>2020-05-01 14:21:41.112811</td>\n",
       "      <td>2020-05-01 14:22:14.935040</td>\n",
       "      <td>33.0</td>\n",
       "      <td>pyiron@cmdell17#1#11/11</td>\n",
       "      <td>Murnaghan</td>\n",
       "      <td>0.3.0</td>\n",
       "      <td>None</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>26</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_9</td>\n",
       "      <td>/strain_0_9</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:43.292578</td>\n",
       "      <td>2020-05-01 14:21:44.486249</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>27</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_92</td>\n",
       "      <td>/strain_0_92</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:46.220651</td>\n",
       "      <td>2020-05-01 14:21:47.239424</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>28</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_94</td>\n",
       "      <td>/strain_0_94</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:49.064622</td>\n",
       "      <td>2020-05-01 14:21:50.027115</td>\n",
       "      <td>0.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>29</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_96</td>\n",
       "      <td>/strain_0_96</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:51.711371</td>\n",
       "      <td>2020-05-01 14:21:52.700248</td>\n",
       "      <td>0.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>30</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_98</td>\n",
       "      <td>/strain_0_98</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:54.391263</td>\n",
       "      <td>2020-05-01 14:21:55.421046</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>31</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_0</td>\n",
       "      <td>/strain_1_0</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:57.127116</td>\n",
       "      <td>2020-05-01 14:21:58.177664</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>32</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_02</td>\n",
       "      <td>/strain_1_02</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:21:59.836684</td>\n",
       "      <td>2020-05-01 14:22:00.908548</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>33</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_04</td>\n",
       "      <td>/strain_1_04</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:02.637902</td>\n",
       "      <td>2020-05-01 14:22:03.654759</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>34</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_06</td>\n",
       "      <td>/strain_1_06</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:05.431956</td>\n",
       "      <td>2020-05-01 14:22:06.592121</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>35</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_08</td>\n",
       "      <td>/strain_1_08</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:09.286335</td>\n",
       "      <td>2020-05-01 14:22:10.252819</td>\n",
       "      <td>0.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>36</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_1</td>\n",
       "      <td>/strain_1_1</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:12.026812</td>\n",
       "      <td>2020-05-01 14:22:13.233506</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>25.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>37</td>\n",
       "      <td>aborted</td>\n",
       "      <td>Al4</td>\n",
       "      <td>murn_Al</td>\n",
       "      <td>/murn_Al</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2018__Dickel_D_E__Mg_Al_Zn__LAMMPS__ipr1/</td>\n",
       "      <td>2020-05-01 14:22:16.205392</td>\n",
       "      <td>NaT</td>\n",
       "      <td>NaN</td>\n",
       "      <td>pyiron@cmdell17#1#1/11</td>\n",
       "      <td>Murnaghan</td>\n",
       "      <td>0.3.0</td>\n",
       "      <td>None</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>38</td>\n",
       "      <td>aborted</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_9</td>\n",
       "      <td>/strain_0_9</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2018__Dickel_D_E__Mg_Al_Zn__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:19.500822</td>\n",
       "      <td>NaT</td>\n",
       "      <td>NaN</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>37.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>39</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>murn_Al</td>\n",
       "      <td>/murn_Al</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/</td>\n",
       "      <td>2020-05-01 14:22:20.918639</td>\n",
       "      <td>2020-05-01 14:22:56.348776</td>\n",
       "      <td>35.0</td>\n",
       "      <td>pyiron@cmdell17#1#11/11</td>\n",
       "      <td>Murnaghan</td>\n",
       "      <td>0.3.0</td>\n",
       "      <td>None</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>40</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_9</td>\n",
       "      <td>/strain_0_9</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:23.362886</td>\n",
       "      <td>2020-05-01 14:22:24.543279</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>41</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_92</td>\n",
       "      <td>/strain_0_92</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:26.098609</td>\n",
       "      <td>2020-05-01 14:22:27.456331</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>42</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_94</td>\n",
       "      <td>/strain_0_94</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:29.355607</td>\n",
       "      <td>2020-05-01 14:22:30.418893</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>43</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_96</td>\n",
       "      <td>/strain_0_96</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:32.522105</td>\n",
       "      <td>2020-05-01 14:22:34.234605</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>44</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_0_98</td>\n",
       "      <td>/strain_0_98</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:36.960119</td>\n",
       "      <td>2020-05-01 14:22:38.166629</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>45</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_0</td>\n",
       "      <td>/strain_1_0</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:39.686173</td>\n",
       "      <td>2020-05-01 14:22:40.836256</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>46</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_02</td>\n",
       "      <td>/strain_1_02</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:42.989847</td>\n",
       "      <td>2020-05-01 14:22:44.268105</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>47</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_04</td>\n",
       "      <td>/strain_1_04</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:46.008623</td>\n",
       "      <td>2020-05-01 14:22:47.372670</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>48</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_06</td>\n",
       "      <td>/strain_1_06</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:49.144214</td>\n",
       "      <td>2020-05-01 14:22:50.153294</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>49</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_08</td>\n",
       "      <td>/strain_1_08</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:51.746560</td>\n",
       "      <td>2020-05-01 14:22:52.772483</td>\n",
       "      <td>1.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>50</td>\n",
       "      <td>finished</td>\n",
       "      <td>Al4</td>\n",
       "      <td>strain_1_1</td>\n",
       "      <td>/strain_1_1</td>\n",
       "      <td>/home/surendralal/</td>\n",
       "      <td>programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/</td>\n",
       "      <td>2020-05-01 14:22:54.390591</td>\n",
       "      <td>2020-05-01 14:22:55.348395</td>\n",
       "      <td>0.0</td>\n",
       "      <td>pyiron@cmdell17#1</td>\n",
       "      <td>Lammps</td>\n",
       "      <td>0.1</td>\n",
       "      <td>None</td>\n",
       "      <td>39.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    id    status chemicalformula          job        subjob  \\\n",
       "0    1  finished             Al4      murn_Al      /murn_Al   \n",
       "1    2  finished             Al4   strain_0_9   /strain_0_9   \n",
       "2    3  finished             Al4  strain_0_92  /strain_0_92   \n",
       "3    4  finished             Al4  strain_0_94  /strain_0_94   \n",
       "4    5  finished             Al4  strain_0_96  /strain_0_96   \n",
       "5    6  finished             Al4  strain_0_98  /strain_0_98   \n",
       "6    7  finished             Al4   strain_1_0   /strain_1_0   \n",
       "7    8  finished             Al4  strain_1_02  /strain_1_02   \n",
       "8    9  finished             Al4  strain_1_04  /strain_1_04   \n",
       "9   10  finished             Al4  strain_1_06  /strain_1_06   \n",
       "10  11  finished             Al4  strain_1_08  /strain_1_08   \n",
       "11  12  finished             Al4   strain_1_1   /strain_1_1   \n",
       "12  13  finished             Al4      murn_Al      /murn_Al   \n",
       "13  14  finished             Al4   strain_0_9   /strain_0_9   \n",
       "14  15  finished             Al4  strain_0_92  /strain_0_92   \n",
       "15  16  finished             Al4  strain_0_94  /strain_0_94   \n",
       "16  17  finished             Al4  strain_0_96  /strain_0_96   \n",
       "17  18  finished             Al4  strain_0_98  /strain_0_98   \n",
       "18  19  finished             Al4   strain_1_0   /strain_1_0   \n",
       "19  20  finished             Al4  strain_1_02  /strain_1_02   \n",
       "20  21  finished             Al4  strain_1_04  /strain_1_04   \n",
       "21  22  finished             Al4  strain_1_06  /strain_1_06   \n",
       "22  23  finished             Al4  strain_1_08  /strain_1_08   \n",
       "23  24  finished             Al4   strain_1_1   /strain_1_1   \n",
       "24  25  finished             Al4      murn_Al      /murn_Al   \n",
       "25  26  finished             Al4   strain_0_9   /strain_0_9   \n",
       "26  27  finished             Al4  strain_0_92  /strain_0_92   \n",
       "27  28  finished             Al4  strain_0_94  /strain_0_94   \n",
       "28  29  finished             Al4  strain_0_96  /strain_0_96   \n",
       "29  30  finished             Al4  strain_0_98  /strain_0_98   \n",
       "30  31  finished             Al4   strain_1_0   /strain_1_0   \n",
       "31  32  finished             Al4  strain_1_02  /strain_1_02   \n",
       "32  33  finished             Al4  strain_1_04  /strain_1_04   \n",
       "33  34  finished             Al4  strain_1_06  /strain_1_06   \n",
       "34  35  finished             Al4  strain_1_08  /strain_1_08   \n",
       "35  36  finished             Al4   strain_1_1   /strain_1_1   \n",
       "36  37   aborted             Al4      murn_Al      /murn_Al   \n",
       "37  38   aborted             Al4   strain_0_9   /strain_0_9   \n",
       "38  39  finished             Al4      murn_Al      /murn_Al   \n",
       "39  40  finished             Al4   strain_0_9   /strain_0_9   \n",
       "40  41  finished             Al4  strain_0_92  /strain_0_92   \n",
       "41  42  finished             Al4  strain_0_94  /strain_0_94   \n",
       "42  43  finished             Al4  strain_0_96  /strain_0_96   \n",
       "43  44  finished             Al4  strain_0_98  /strain_0_98   \n",
       "44  45  finished             Al4   strain_1_0   /strain_1_0   \n",
       "45  46  finished             Al4  strain_1_02  /strain_1_02   \n",
       "46  47  finished             Al4  strain_1_04  /strain_1_04   \n",
       "47  48  finished             Al4  strain_1_06  /strain_1_06   \n",
       "48  49  finished             Al4  strain_1_08  /strain_1_08   \n",
       "49  50  finished             Al4   strain_1_1   /strain_1_1   \n",
       "\n",
       "           projectpath  \\\n",
       "0   /home/surendralal/   \n",
       "1   /home/surendralal/   \n",
       "2   /home/surendralal/   \n",
       "3   /home/surendralal/   \n",
       "4   /home/surendralal/   \n",
       "5   /home/surendralal/   \n",
       "6   /home/surendralal/   \n",
       "7   /home/surendralal/   \n",
       "8   /home/surendralal/   \n",
       "9   /home/surendralal/   \n",
       "10  /home/surendralal/   \n",
       "11  /home/surendralal/   \n",
       "12  /home/surendralal/   \n",
       "13  /home/surendralal/   \n",
       "14  /home/surendralal/   \n",
       "15  /home/surendralal/   \n",
       "16  /home/surendralal/   \n",
       "17  /home/surendralal/   \n",
       "18  /home/surendralal/   \n",
       "19  /home/surendralal/   \n",
       "20  /home/surendralal/   \n",
       "21  /home/surendralal/   \n",
       "22  /home/surendralal/   \n",
       "23  /home/surendralal/   \n",
       "24  /home/surendralal/   \n",
       "25  /home/surendralal/   \n",
       "26  /home/surendralal/   \n",
       "27  /home/surendralal/   \n",
       "28  /home/surendralal/   \n",
       "29  /home/surendralal/   \n",
       "30  /home/surendralal/   \n",
       "31  /home/surendralal/   \n",
       "32  /home/surendralal/   \n",
       "33  /home/surendralal/   \n",
       "34  /home/surendralal/   \n",
       "35  /home/surendralal/   \n",
       "36  /home/surendralal/   \n",
       "37  /home/surendralal/   \n",
       "38  /home/surendralal/   \n",
       "39  /home/surendralal/   \n",
       "40  /home/surendralal/   \n",
       "41  /home/surendralal/   \n",
       "42  /home/surendralal/   \n",
       "43  /home/surendralal/   \n",
       "44  /home/surendralal/   \n",
       "45  /home/surendralal/   \n",
       "46  /home/surendralal/   \n",
       "47  /home/surendralal/   \n",
       "48  /home/surendralal/   \n",
       "49  /home/surendralal/   \n",
       "\n",
       "                                                                                            project  \\\n",
       "0                                      programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/   \n",
       "1                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "2                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "3                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "4                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "5                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "6                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "7                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "8                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "9                         programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "10                        programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "11                        programs/pyiron/notebooks/potential_scan/Al_Mg_Mendelev_eam/murn_Al_hdf5/   \n",
       "12                                    programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/   \n",
       "13                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "14                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "15                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "16                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "17                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "18                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "19                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "20                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "21                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "22                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "23                       programs/pyiron/notebooks/potential_scan/Zope_Ti_Al_2003_eam/murn_Al_hdf5/   \n",
       "24                                     programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/   \n",
       "25                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "26                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "27                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "28                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "29                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "30                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "31                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "32                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "33                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "34                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "35                        programs/pyiron/notebooks/potential_scan/Al_H_Ni_Angelo_eam/murn_Al_hdf5/   \n",
       "36               programs/pyiron/notebooks/potential_scan/2018__Dickel_D_E__Mg_Al_Zn__LAMMPS__ipr1/   \n",
       "37  programs/pyiron/notebooks/potential_scan/2018__Dickel_D_E__Mg_Al_Zn__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "38                     programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/   \n",
       "39        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "40        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "41        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "42        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "43        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "44        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "45        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "46        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "47        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "48        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "49        programs/pyiron/notebooks/potential_scan/2000__Landa_A__Al_Pb__LAMMPS__ipr1/murn_Al_hdf5/   \n",
       "\n",
       "                    timestart                   timestop  totalcputime  \\\n",
       "0  2020-05-01 14:20:15.185926 2020-05-01 14:20:52.212726          37.0   \n",
       "1  2020-05-01 14:20:16.872239 2020-05-01 14:20:18.199291           1.0   \n",
       "2  2020-05-01 14:20:20.376998 2020-05-01 14:20:21.474685           1.0   \n",
       "3  2020-05-01 14:20:23.410323 2020-05-01 14:20:24.454505           1.0   \n",
       "4  2020-05-01 14:20:26.407384 2020-05-01 14:20:27.448024           1.0   \n",
       "5  2020-05-01 14:20:29.389853 2020-05-01 14:20:30.457648           1.0   \n",
       "6  2020-05-01 14:20:32.440577 2020-05-01 14:20:33.587692           1.0   \n",
       "7  2020-05-01 14:20:35.659606 2020-05-01 14:20:36.717203           1.0   \n",
       "8  2020-05-01 14:20:39.247825 2020-05-01 14:20:40.631913           1.0   \n",
       "9  2020-05-01 14:20:43.093369 2020-05-01 14:20:44.365442           1.0   \n",
       "10 2020-05-01 14:20:46.700972 2020-05-01 14:20:47.809129           1.0   \n",
       "11 2020-05-01 14:20:49.872971 2020-05-01 14:20:51.002065           1.0   \n",
       "12 2020-05-01 14:20:52.854206 2020-05-01 14:21:40.211332          47.0   \n",
       "13 2020-05-01 14:20:54.595238 2020-05-01 14:20:55.863602           1.0   \n",
       "14 2020-05-01 14:20:58.465134 2020-05-01 14:20:59.616677           1.0   \n",
       "15 2020-05-01 14:21:02.323952 2020-05-01 14:21:03.842627           1.0   \n",
       "16 2020-05-01 14:21:07.120770 2020-05-01 14:21:08.247122           1.0   \n",
       "17 2020-05-01 14:21:10.867935 2020-05-01 14:21:12.084671           1.0   \n",
       "18 2020-05-01 14:21:14.859515 2020-05-01 14:21:15.890379           1.0   \n",
       "19 2020-05-01 14:21:18.333658 2020-05-01 14:21:19.773168           1.0   \n",
       "20 2020-05-01 14:21:23.134672 2020-05-01 14:21:24.701105           1.0   \n",
       "21 2020-05-01 14:21:28.160753 2020-05-01 14:21:29.635477           1.0   \n",
       "22 2020-05-01 14:21:32.177125 2020-05-01 14:21:33.407034           1.0   \n",
       "23 2020-05-01 14:21:36.544373 2020-05-01 14:21:38.079025           1.0   \n",
       "24 2020-05-01 14:21:41.112811 2020-05-01 14:22:14.935040          33.0   \n",
       "25 2020-05-01 14:21:43.292578 2020-05-01 14:21:44.486249           1.0   \n",
       "26 2020-05-01 14:21:46.220651 2020-05-01 14:21:47.239424           1.0   \n",
       "27 2020-05-01 14:21:49.064622 2020-05-01 14:21:50.027115           0.0   \n",
       "28 2020-05-01 14:21:51.711371 2020-05-01 14:21:52.700248           0.0   \n",
       "29 2020-05-01 14:21:54.391263 2020-05-01 14:21:55.421046           1.0   \n",
       "30 2020-05-01 14:21:57.127116 2020-05-01 14:21:58.177664           1.0   \n",
       "31 2020-05-01 14:21:59.836684 2020-05-01 14:22:00.908548           1.0   \n",
       "32 2020-05-01 14:22:02.637902 2020-05-01 14:22:03.654759           1.0   \n",
       "33 2020-05-01 14:22:05.431956 2020-05-01 14:22:06.592121           1.0   \n",
       "34 2020-05-01 14:22:09.286335 2020-05-01 14:22:10.252819           0.0   \n",
       "35 2020-05-01 14:22:12.026812 2020-05-01 14:22:13.233506           1.0   \n",
       "36 2020-05-01 14:22:16.205392                        NaT           NaN   \n",
       "37 2020-05-01 14:22:19.500822                        NaT           NaN   \n",
       "38 2020-05-01 14:22:20.918639 2020-05-01 14:22:56.348776          35.0   \n",
       "39 2020-05-01 14:22:23.362886 2020-05-01 14:22:24.543279           1.0   \n",
       "40 2020-05-01 14:22:26.098609 2020-05-01 14:22:27.456331           1.0   \n",
       "41 2020-05-01 14:22:29.355607 2020-05-01 14:22:30.418893           1.0   \n",
       "42 2020-05-01 14:22:32.522105 2020-05-01 14:22:34.234605           1.0   \n",
       "43 2020-05-01 14:22:36.960119 2020-05-01 14:22:38.166629           1.0   \n",
       "44 2020-05-01 14:22:39.686173 2020-05-01 14:22:40.836256           1.0   \n",
       "45 2020-05-01 14:22:42.989847 2020-05-01 14:22:44.268105           1.0   \n",
       "46 2020-05-01 14:22:46.008623 2020-05-01 14:22:47.372670           1.0   \n",
       "47 2020-05-01 14:22:49.144214 2020-05-01 14:22:50.153294           1.0   \n",
       "48 2020-05-01 14:22:51.746560 2020-05-01 14:22:52.772483           1.0   \n",
       "49 2020-05-01 14:22:54.390591 2020-05-01 14:22:55.348395           0.0   \n",
       "\n",
       "                   computer   hamilton hamversion parentid  masterid  \n",
       "0   pyiron@cmdell17#1#11/11  Murnaghan      0.3.0     None       NaN  \n",
       "1         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "2         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "3         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "4         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "5         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "6         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "7         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "8         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "9         pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "10        pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "11        pyiron@cmdell17#1     Lammps        0.1     None       1.0  \n",
       "12  pyiron@cmdell17#1#11/11  Murnaghan      0.3.0     None       NaN  \n",
       "13        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "14        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "15        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "16        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "17        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "18        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "19        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "20        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "21        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "22        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "23        pyiron@cmdell17#1     Lammps        0.1     None      13.0  \n",
       "24  pyiron@cmdell17#1#11/11  Murnaghan      0.3.0     None       NaN  \n",
       "25        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "26        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "27        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "28        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "29        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "30        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "31        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "32        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "33        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "34        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "35        pyiron@cmdell17#1     Lammps        0.1     None      25.0  \n",
       "36   pyiron@cmdell17#1#1/11  Murnaghan      0.3.0     None       NaN  \n",
       "37        pyiron@cmdell17#1     Lammps        0.1     None      37.0  \n",
       "38  pyiron@cmdell17#1#11/11  Murnaghan      0.3.0     None       NaN  \n",
       "39        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "40        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "41        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "42        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "43        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "44        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "45        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "46        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "47        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "48        pyiron@cmdell17#1     Lammps        0.1     None      39.0  \n",
       "49        pyiron@cmdell17#1     Lammps        0.1     None      39.0  "
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pr.job_table()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Analysis using `PyironTables`\n",
    "\n",
    "The idea now is to go over all finished Murnaghan jobs and extract the equilibrium lattice parameter and bulk modulus, and classify them based of the potential used."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Defining filter functions\n",
    "\n",
    "Since a project can have thousands if not millions of jobs, it is necessary to \"filter\" the data and only apply the functions (some of which can be computationally expensive) to only this data. In this example, we need to filter jobs that are finished and are of type `Murnaghan`. This can be done in two ways: using the job table i.e. the entries in the database, or using the job itself i.e. using entries in the stored HDF5 file. Below are examples of filter functions acting on the job and the job table respectively."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Filtering using the database entries (which are obtained as a pandas Dataframe)\n",
    "def db_filter_function(job_table):\n",
    "    # Returns a pandas Series of boolean values (True for entries that have status finished \n",
    "    # and hamilton type Murnaghan.)\n",
    "    return (job_table.status == \"finished\") & (job_table.hamilton == \"Murnaghan\")\n",
    "\n",
    "# Filtering based on the job\n",
    "def job_filter_function(job):\n",
    "    # returns a boolean value if the status of the job \n",
    "    #is finished and if \"murn\" is in it's job name \n",
    "    return (job.status == \"finished\") & (\"murn\" in job.job_name)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Obviously, using the database is faster in this case but sometimes it might be necessary to filter based on some data that are stored in the HDF5 file of the job. The database filter is applied first followed by the job based filter."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Defining functions that act on jobs\n",
    "\n",
    "Now we define a set of functions that will be applied on each job to return a certain value. The filtered jobs will be loaded and these functions will be applied on the loaded jobs. The advantage of such functions is that the jobs do not have to be loaded every time such operations are performed. The filtered jobs are loaded once, and then they are passed to these functions to construct the table."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Getting equilibrium lattice parameter from Murnaghan jobs\n",
    "def get_lattice_parameter(job):\n",
    "    return job[\"output/equilibrium_volume\"] ** (1/3)\n",
    "\n",
    "# Getting equilibrium bulk modulus from Murnaghan jobs\n",
    "def get_bm(job):\n",
    "    return job[\"output/equilibrium_bulk_modulus\"]\n",
    "\n",
    "# Getting the potential used in each Murnaghan job\n",
    "def get_pot(job):\n",
    "    child = job.project.inspect(job[\"output/id\"][0])\n",
    "    return child[\"input/potential/Name\"]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Creating a pyiron table\n",
    "\n",
    "Now that all the functions are defined, the pyiron table called \"table\" is created in the following way. This works like a job and can be reloaded at any time."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  0%|          | 0/4 [00:00<?, ?it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job table was saved and received the ID: 51\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 4/4 [00:00<00:00, 20.91it/s]\n",
      "2020-05-01 14:22:57,257 - pyiron_log - WARNING - The job table is being loaded instead of running. To re-run use the argument 'run_again=True'\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 531 ms, sys: 156 ms, total: 688 ms\n",
      "Wall time: 725 ms\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "# creating a pyiron table\n",
    "table = pr.create_table(\"table\")\n",
    "\n",
    "# assigning a database filter function\n",
    "table.db_filter_function = db_filter_function\n",
    "\n",
    "# Alternatively/additionally, a job based filter function can be applied \n",
    "# (it does the same thing in this case).\n",
    "\n",
    "#table.filter_function = job_filter_function\n",
    "\n",
    "# Adding the functions using the labels you like\n",
    "table.add[\"a_eq\"] = get_lattice_parameter\n",
    "table.add[\"bulk_modulus\"] = get_bm\n",
    "table.add[\"potential\"] = get_pot\n",
    "# Running the table to generate the data\n",
    "table.run(run_again=True)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The output can now be obtained as a pandas DataFrame"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "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>job_id</th>\n",
       "      <th>a_eq</th>\n",
       "      <th>bulk_modulus</th>\n",
       "      <th>potential</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1</td>\n",
       "      <td>4.045415</td>\n",
       "      <td>89.015487</td>\n",
       "      <td>Al_Mg_Mendelev_eam</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>13</td>\n",
       "      <td>4.049946</td>\n",
       "      <td>80.836779</td>\n",
       "      <td>Zope_Ti_Al_2003_eam</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>25</td>\n",
       "      <td>4.049954</td>\n",
       "      <td>81.040445</td>\n",
       "      <td>Al_H_Ni_Angelo_eam</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>39</td>\n",
       "      <td>4.031246</td>\n",
       "      <td>78.213776</td>\n",
       "      <td>2000--Landa-A--Al-Pb--LAMMPS--ipr1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   job_id      a_eq  bulk_modulus                           potential\n",
       "0       1  4.045415     89.015487                  Al_Mg_Mendelev_eam\n",
       "1      13  4.049946     80.836779                 Zope_Ti_Al_2003_eam\n",
       "2      25  4.049954     81.040445                  Al_H_Ni_Angelo_eam\n",
       "3      39  4.031246     78.213776  2000--Landa-A--Al-Pb--LAMMPS--ipr1"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "table.get_dataframe()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "You can now compare the computed equilibrium lattice constants for each potential to those computed in the NIST database for Al (fcc phase). https://www.ctcms.nist.gov/potentials/system/Al/#Al."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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