├── .github ├── dependabot.yml └── workflows │ ├── linting.yml │ └── testing.yml ├── .gitignore ├── .pre-commit-config.yaml ├── CHANGES.md ├── LICENSE.md ├── MANIFEST.in ├── README.md ├── _config.yml ├── docs ├── .nojekyll ├── _modules │ ├── index.html │ ├── megnet │ │ ├── activations.html │ │ ├── callbacks.html │ │ ├── cli │ │ │ └── meg.html │ │ ├── config.html │ │ ├── data │ │ │ ├── crystal.html │ │ │ ├── graph.html │ │ │ ├── local_env.html │ │ │ ├── molecule.html │ │ │ └── qm9.html │ │ ├── layers │ │ │ ├── featurizer │ │ │ │ └── _gaussian_expansion.html │ │ │ ├── graph │ │ │ │ ├── base.html │ │ │ │ ├── cgcnn.html │ │ │ │ ├── megnet.html │ │ │ │ └── schnet.html │ │ │ └── readout │ │ │ │ ├── linear.html │ │ │ │ └── set2set.html │ │ ├── losses.html │ │ ├── models.html │ │ ├── models │ │ │ ├── base.html │ │ │ └── megnet.html │ │ └── utils │ │ │ ├── data.html │ │ │ ├── descriptor.html │ │ │ ├── general.html │ │ │ ├── layer.html │ │ │ ├── metrics.html │ │ │ ├── models.html │ │ │ ├── molecule.html │ │ │ └── preprocessing.html │ ├── numpy.html │ └── tensorflow │ │ └── python │ │ ├── framework │ │ └── dtypes.html │ │ └── keras │ │ └── layers │ │ └── serialization.html ├── _static │ ├── basic.css │ ├── doctools.js │ ├── documentation_options.js │ ├── file.png │ ├── flasky.css │ ├── jquery-3.4.1.js │ ├── jquery-3.5.1.js │ ├── jquery.js │ ├── language_data.js │ ├── minus.png │ ├── plus.png │ ├── pygments.css │ ├── searchtools.js │ ├── small_flask.css │ ├── underscore-1.13.1.js │ ├── underscore-1.3.1.js │ └── underscore.js ├── _themes │ └── README.html ├── genindex.html ├── index.html ├── megnet.activations.html ├── megnet.callbacks.html ├── megnet.cli.html ├── megnet.cli.meg.html ├── megnet.config.html ├── megnet.data.crystal.html ├── megnet.data.graph.html ├── megnet.data.html ├── megnet.data.local_env.html ├── megnet.data.molecule.html ├── megnet.data.qm9.html ├── megnet.html ├── megnet.layers.featurizer.html ├── megnet.layers.graph.base.html ├── megnet.layers.graph.cgcnn.html ├── megnet.layers.graph.html ├── megnet.layers.graph.megnet.html ├── megnet.layers.graph.schnet.html ├── megnet.layers.html ├── megnet.layers.readout.html ├── megnet.layers.readout.linear.html ├── megnet.layers.readout.set2set.html ├── megnet.losses.html ├── megnet.models.base.html ├── megnet.models.html ├── megnet.models.megnet.html ├── megnet.utils.data.html ├── megnet.utils.descriptor.html ├── megnet.utils.general.html ├── megnet.utils.html ├── megnet.utils.layer.html ├── megnet.utils.metrics.html ├── megnet.utils.models.html ├── megnet.utils.molecule.html ├── megnet.utils.preprocessing.html ├── megnet.utils.typing.html ├── modules.html ├── objects.inv ├── py-modindex.html ├── search.html └── searchindex.js ├── docs_rst ├── Makefile ├── _templates │ └── layout.html ├── _themes │ ├── LICENSE │ ├── README.rst │ ├── flask_theme_support.py │ ├── kr │ │ ├── layout.html │ │ ├── relations.html │ │ ├── static │ │ │ ├── flasky.css_t │ │ │ └── small_flask.css │ │ └── theme.conf │ └── kr_small │ │ ├── layout.html │ │ ├── static │ │ └── flasky.css_t │ │ └── theme.conf ├── conf.py ├── index.rst ├── make.bat ├── megnet.activations.rst ├── megnet.callbacks.rst ├── megnet.cli.meg.rst ├── megnet.cli.rst ├── megnet.config.rst ├── megnet.data.crystal.rst ├── megnet.data.graph.rst ├── megnet.data.local_env.rst ├── megnet.data.molecule.rst ├── megnet.data.qm9.rst ├── megnet.data.rst ├── megnet.layers.featurizer.rst ├── megnet.layers.graph.base.rst ├── megnet.layers.graph.cgcnn.rst ├── megnet.layers.graph.megnet.rst ├── megnet.layers.graph.rst ├── megnet.layers.graph.schnet.rst ├── megnet.layers.readout.linear.rst ├── megnet.layers.readout.rst ├── megnet.layers.readout.set2set.rst ├── megnet.layers.rst ├── megnet.losses.rst ├── megnet.models.base.rst ├── megnet.models.megnet.rst ├── megnet.models.rst ├── megnet.rst ├── megnet.utils.data.rst ├── megnet.utils.descriptor.rst ├── megnet.utils.general.rst ├── megnet.utils.layer.rst ├── megnet.utils.metrics.rst ├── megnet.utils.models.rst ├── megnet.utils.molecule.rst ├── megnet.utils.preprocessing.rst ├── megnet.utils.rst ├── megnet.utils.typing.rst └── modules.rst ├── megnet ├── __init__.py ├── activations.py ├── callbacks.py ├── cli │ ├── __init__.py │ └── meg.py ├── config.py ├── data │ ├── README.md │ ├── __init__.py │ ├── crystal.py │ ├── graph.py │ ├── local_env.py │ ├── molecule.py │ ├── qm9.py │ ├── resources │ │ ├── README.md │ │ └── elemental_embedding_1MEGNet_layer.json │ └── tests │ │ ├── cifs │ │ ├── BaTiO3_mp-2998_computed.cif │ │ └── LiFePO4_mp-19017_computed.cif │ │ ├── qm9 │ │ ├── 000001.json │ │ └── qm9.json │ │ ├── test_crystal.py │ │ ├── test_graph.py │ │ ├── test_graph_types.py │ │ ├── test_local_env.py │ │ └── test_molecule.py ├── layers │ ├── __init__.py │ ├── featurizer │ │ ├── __init__.py │ │ ├── _gaussian_expansion.py │ │ └── tests │ │ │ └── test_gaussian.py │ ├── graph │ │ ├── __init__.py │ │ ├── base.py │ │ ├── cgcnn.py │ │ ├── megnet.py │ │ ├── schnet.py │ │ └── tests │ │ │ ├── test_cgcnn.py │ │ │ ├── test_megnet.py │ │ │ └── test_schnet.py │ └── readout │ │ ├── __init__.py │ │ ├── linear.py │ │ ├── set2set.py │ │ └── tests │ │ ├── test_linear.py │ │ └── test_set2set.py ├── losses.py ├── models │ ├── __init__.py │ ├── base.py │ └── megnet.py ├── tests │ ├── test_activations.py │ ├── test_callbacks.py │ ├── test_config.py │ ├── test_losses.py │ └── test_models.py └── utils │ ├── __init__.py │ ├── data.py │ ├── descriptor.py │ ├── general.py │ ├── layer.py │ ├── metrics.py │ ├── models.py │ ├── molecule.py │ ├── preprocessing.py │ ├── tests │ ├── test_data.py │ ├── test_descriptor.py │ ├── test_general.py │ ├── test_layer.py │ ├── test_metrics.py │ ├── test_models_util.py │ ├── test_molecule_util.py │ └── test_preprocessing.py │ └── typing.py ├── multifidelity ├── LICENSE.md ├── README.md ├── codes_for_plots │ ├── Extended_Figures │ │ ├── BSCF │ │ │ ├── BSCF.p │ │ │ └── plot_bscf.pdf.ipynb │ │ ├── data_pair_plot │ │ │ ├── all_datapairs.csv │ │ │ └── plot.ipynb │ │ ├── metal_vs_nonmetals │ │ │ ├── a.R │ │ │ ├── b.R │ │ │ ├── diff.csv │ │ │ └── metal_vs_nonmetal.csv │ │ ├── molecule_energy │ │ │ └── plot_molecular_energy.ipynb │ │ ├── multi_fidelity_with_points │ │ │ ├── all_errors.csv │ │ │ └── plot.R │ │ └── weighted_features │ │ │ ├── plot_weighted_features.ipynb │ │ │ └── weighted_features.p │ ├── Figure2a │ │ ├── all_errors.csv │ │ ├── plot_fig2a.R │ │ └── plot_fig2a_rev.R │ ├── Figure2b-e │ │ ├── fitting.ipynb │ │ ├── gga_exp.txt │ │ ├── gga_gllb.txt │ │ ├── gga_hse.txt │ │ └── gga_scan.txt │ ├── Figure3ab │ │ ├── plot_figure3ab.ipynb │ │ └── tsne_final.p │ ├── Figure3cd │ │ ├── exp_features.p │ │ └── plot_figure3cd.ipynb │ └── Figure4 │ │ ├── plot_figure4.ipynb │ │ └── plot_figure4_scatter_error.ipynb ├── data_no_structs.json.gz ├── requirements-gpu.txt ├── requirements.txt ├── runall.sh └── train.py ├── mvl_models ├── README.md ├── mf_2020 │ ├── README.md │ ├── pbe_gllb_hse_exp │ │ ├── 0 │ │ │ ├── best_model.hdf5 │ │ │ └── best_model.hdf5.json │ │ ├── 1 │ │ │ ├── best_model.hdf5 │ │ │ └── best_model.hdf5.json │ │ ├── 2 │ │ │ ├── best_model.hdf5 │ │ │ └── best_model.hdf5.json │ │ ├── 3 │ │ │ ├── best_model.hdf5 │ │ │ └── best_model.hdf5.json │ │ ├── 4 │ │ │ ├── best_model.hdf5 │ │ │ └── best_model.hdf5.json │ │ └── 5 │ │ │ ├── best_model.hdf5 │ │ │ └── best_model.hdf5.json │ └── pbe_gllb_hse_exp_disorder │ │ ├── 0 │ │ ├── best_model.hdf5 │ │ └── best_model.hdf5.json │ │ ├── 1 │ │ ├── best_model.hdf5 │ │ └── best_model.hdf5.json │ │ ├── 2 │ │ ├── best_model.hdf5 │ │ └── best_model.hdf5.json │ │ ├── 3 │ │ ├── best_model.hdf5 │ │ └── best_model.hdf5.json │ │ ├── 4 │ │ ├── best_model.hdf5 │ │ └── best_model.hdf5.json │ │ └── 5 │ │ ├── best_model.hdf5 │ │ └── best_model.hdf5.json ├── mp-2018.6.1 │ ├── README.md │ ├── band_classification.hdf5 │ ├── band_classification.hdf5.json │ ├── band_gap_regression.hdf5 │ ├── band_gap_regression.hdf5.json │ ├── formation_energy.hdf5 │ ├── formation_energy.hdf5.json │ ├── log10G.hdf5 │ ├── log10G.hdf5.json │ ├── log10K.hdf5 │ └── log10K.hdf5.json ├── mp-2019.4.1 │ ├── README.md │ ├── efermi.hdf5 │ ├── efermi.hdf5.json │ ├── formation_energy.hdf5 │ ├── formation_energy.hdf5.json │ ├── log10G.hdf5 │ ├── log10G.hdf5.json │ ├── log10K.hdf5 │ └── log10K.hdf5.json └── qm9-2018.6.1 │ ├── Cv.hdf5 │ ├── Cv.hdf5.json │ ├── G.hdf5 │ ├── G.hdf5.json │ ├── H.hdf5 │ ├── H.hdf5.json │ ├── HOMO.hdf5 │ ├── HOMO.hdf5.json │ ├── LUMO.hdf5 │ ├── LUMO.hdf5.json │ ├── R2.hdf5 │ ├── R2.hdf5.json │ ├── README.md │ ├── U.hdf5 │ ├── U.hdf5.json │ ├── U0.hdf5 │ ├── U0.hdf5.json │ ├── ZPVE.hdf5 │ ├── ZPVE.hdf5.json │ ├── alpha.hdf5 │ ├── alpha.hdf5.json │ ├── gap.hdf5 │ ├── gap.hdf5.json │ ├── mu.hdf5 │ ├── mu.hdf5.json │ ├── omega1.hdf5 │ └── omega1.hdf5.json ├── mypy.ini ├── notebooks ├── Property Prediction with Pre-built MEGNet models.ipynb ├── bulk_moduli.json ├── crystal_example.ipynb ├── model_reconstruct.ipynb ├── molecule_example.ipynb ├── molecules.json ├── qm9_pretrained.ipynb ├── qm9_sample.json ├── qm9_simple_model.ipynb ├── save_and_load_model.ipynb └── transfer_learning.ipynb ├── pylintrc ├── pyproject.toml ├── requirements-ci.txt ├── requirements.txt ├── resources ├── model_arch.jpg ├── model_arch_small.jpg ├── model_diagram.png └── model_diagram_small.jpg ├── setup.cfg ├── setup.py ├── tasks.py └── webapp ├── Procfile ├── README.md ├── UPDATED ├── app.py ├── models ├── band_gap.hdf5 ├── band_gap.hdf5.json ├── efermi.hdf5 ├── efermi.hdf5.json ├── formation_energy.hdf5 ├── formation_energy.hdf5.json ├── log10G.hdf5 ├── log10G.hdf5.json ├── log10K.hdf5 └── log10K.hdf5.json ├── requirements.txt ├── runtime.txt ├── static ├── images │ ├── favicon.png │ └── model_diagram.png ├── index.css ├── js │ ├── bower.json │ ├── package.json │ └── renderjson.js ├── style.css └── summary.css └── templates ├── index.html └── layout.html /.github/dependabot.yml: 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