Add demo notebook.

notebooks/MEGNet_demo.ipynb

@@ -0,0 +1,155 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "colab": {
+     "base_uri": "https://localhost:8080/"
+    },
+    "id": "RUDLgYFjpgK2",
+    "outputId": "8c5b1c1f-edb2-4e2f-92dd-dfb550659eec"
+   },
+   "source": [
+    "# Introduction\n",
+    "\n",
+    "This notebook is written as part of the LLNL CCMS Summer Institute Seminar 2022."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# !pip install megnet"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {
+    "colab": {
+     "base_uri": "https://localhost:8080/"
+    },
+    "id": "kcBP6XS7phgR",
+    "outputId": "854a7e34-2b81-4d17-a41c-7e84bfdbc5fc"
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "['Eform_MP_2019', 'Eform_MP_2018', 'Efermi_MP_2019', 'Bandgap_classifier_MP_2018', 'Bandgap_MP_2018', 'logK_MP_2018', 'logG_MP_2018', 'logK_MP_2019', 'logG_MP_2019', 'QM9_omega1_2018', 'QM9_alpha_2018', 'QM9_H_2018', 'QM9_gap_2018', 'QM9_ZPVE_2018', 'QM9_HOMO_2018', 'QM9_R2_2018', 'QM9_U_2018', 'QM9_LUMO_2018', 'QM9_Cv_2018', 'QM9_mu_2018', 'QM9_U0_2018', 'QM9_G_2018']\n"
+     ]
+    }
+   ],
+   "source": [
+    "from megnet.utils.models import load_model, AVAILABLE_MODELS\n",
+    "from pymatgen.core import Structure, Lattice\n",
+    "from pymatgen.ext.matproj import MPRester\n",
+    "print(AVAILABLE_MODELS)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {
+    "id": "l7Un9g1LrPuT"
+   },
+   "outputs": [],
+   "source": [
+    "mpr = MPRester()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {
+    "id": "z7dt0j1fpyNW"
+   },
+   "outputs": [],
+   "source": [
+    "# Mo: mp-129\n",
+    "# Li10GeP2S12: mp-696128\n",
+    "\n",
+    "structures = {}\n",
+    "\n",
+    "structures[\"Mo\"] = mpr.get_structure_by_material_id(\"mp-129\")\n",
+    "structures[\"LGPS\"] = mpr.get_structure_by_material_id(\"mp-696128\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "colab": {
+     "base_uri": "https://localhost:8080/"
+    },
+    "id": "rRPndHDArtdl",
+    "outputId": "aa6c40ba-7e6c-4405-d831-1d218af7791f"
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "1/1 [==============================] - 1s 1s/step\n",
+      "The predicted Eform for Mo is -0.003 eV/atom.\n",
+      "1/1 [==============================] - 1s 1s/step\n",
+      "The predicted Eform for LGPS is -1.278 eV/atom.\n",
+      "1/1 [==============================] - 1s 1s/step\n",
+      "The predicted Efermi for Mo is 8.401 eV.\n",
+      "1/1 [==============================] - 1s 1s/step\n",
+      "The predicted Efermi for LGPS is 1.467 eV.\n"
+     ]
+    }
+   ],
+   "source": [
+    "for model_name in AVAILABLE_MODELS:\n",
+    "    if model_name.endswith(\"_2019\"):\n",
+    "        model = load_model(model_name)\n",
+    "        model.metadata\n",
+    "        for name, structure in structures.items():\n",
+    "            if model_name.startswith(\"log\"):\n",
+    "                prediction = 10 ** model.predict_structure(structure).ravel()[0]\n",
+    "            else:\n",
+    "                prediction = model.predict_structure(structure).ravel()[0]\n",
+    "            prop_name = model_name.split(\"_\")[0].removeprefix(\"log\")\n",
+    "            print(f'The predicted {prop_name} for {name} is {prediction:.3f} {model.metadata[\"unit\"]}.')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "colab": {
+   "collapsed_sections": [],
+   "name": "MEGNet demo.ipynb",
+   "provenance": []
+  },
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "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"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 1
+}