Merge branch 'main' of https://github.com/sparks-baird/xtal2png

notebooks/default_feature_ranges.ipynb

@@ -0,0 +1,102 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "100%|██████████| 106127/106127 [19:32<00:00, 90.52it/s]\n"
+     ]
+    }
+   ],
+   "source": [
+    "import numpy as np\n",
+    "import pandas as pd\n",
+    "from pymatgen.ext.matproj import MPRester\n",
+    "\n",
+    "with MPRester(\"MmKt1VFA7e0UDs6L\") as m:\n",
+    "    results = m.query(\n",
+    "        {\"nelements\": {\"$gte\": 2},\n",
+    "        \"nsites\": {\"$lte\": 52}},\n",
+    "        properties=[\"structure\"],\n",
+    "    )"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "range of a is:  2.296021 - 66.29136774227022\n",
+      "range of b is:  2.258778 - 61.125585795588215\n",
+      "range of c is:  2.131537 - 130.453537\n",
+      "range of volume is:  11.91856931582488 - 20090.90640762975\n",
+      "range of pair-wise distance is:  0.7249349602879995 - 64.8913973530744\n"
+     ]
+    }
+   ],
+   "source": [
+    "df = pd.DataFrame(results)\n",
+    "\n",
+    "a = []\n",
+    "b = []\n",
+    "c = []\n",
+    "volume = []\n",
+    "distance = []\n",
+    "\n",
+    "for s in df.structure:\n",
+    "    a.append(s.lattice.a)\n",
+    "    b.append(s.lattice.b)\n",
+    "    c.append(s.lattice.c)\n",
+    "    volume.append(s.lattice.volume)\n",
+    "    distance.append(s.distance_matrix)\n",
+    "\n",
+    "print('range of a is: ', min(a), '-', max(a))\n",
+    "print('range of b is: ', min(b), '-', max(b))\n",
+    "print('range of c is: ', min(c), '-', max(c))\n",
+    "print('range of volume is: ', min(volume), '-', max(volume))\n",
+    "\n",
+    "dis_min_tmp = []\n",
+    "dis_max_tmp = []\n",
+    "for c in range (len(distance)):\n",
+    "  dis_min_tmp.append(min(distance[c][np.nonzero(distance[c])]))\n",
+    "  dis_max_tmp.append(max(distance[c][np.nonzero(distance[c])]))\n",
+    "\n",
+    "print('range of pair-wise distance is: ', min(dis_min_tmp), '-', max(dis_max_tmp))"
+   ]
+  }
+ ],
+ "metadata": {
+  "interpreter": {
+   "hash": "195ed5f8fd5aa2bed03100f3bbdf572faa54699dd064fdba078b2220f1314591"
+  },
+  "kernelspec": {
+   "display_name": "Python 3.9.12 ('xtal2png')",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.12"
+  },
+  "orig_nbformat": 4
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}