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{ | ||
"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 | ||
} |