├── .github └── workflows │ ├── linting.yml │ └── testing.yml ├── .gitignore ├── .pre-commit-config.yaml ├── CHANGES.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── docs ├── .buildinfo ├── .nojekyll ├── _config.yml ├── _static │ ├── _sphinx_javascript_frameworks_compat.js │ ├── alabaster.css │ ├── basic.css │ ├── custom.css │ ├── doctools.js │ ├── documentation_options.js │ ├── file.png │ ├── jquery-3.5.1.js │ ├── jquery-3.6.0.js │ ├── jquery.js │ ├── language_data.js │ ├── minus.png │ ├── plus.png │ ├── pygments.css │ ├── searchtools.js │ ├── underscore-1.13.1.js │ └── underscore.js ├── changes.html ├── genindex.html ├── index.html ├── m3gnet.callbacks.html ├── m3gnet.cli.html ├── m3gnet.config.html ├── m3gnet.graph.html ├── m3gnet.html ├── m3gnet.layers.html ├── m3gnet.models.html ├── m3gnet.trainers.html ├── m3gnet.type.html ├── m3gnet.utils.constants.html ├── m3gnet.utils.html ├── modules.html ├── objects.inv ├── py-modindex.html ├── search.html └── searchindex.js ├── docs_src ├── changes.md ├── conf.py ├── index.md ├── layout.html ├── m3gnet.callbacks.rst ├── m3gnet.cli.rst ├── m3gnet.config.rst ├── m3gnet.graph.rst ├── m3gnet.layers.rst ├── m3gnet.models.rst ├── m3gnet.rst ├── m3gnet.trainers.rst ├── m3gnet.type.rst ├── m3gnet.utils.constants.rst ├── m3gnet.utils.rst └── modules.rst ├── examples ├── Al_phonon.png ├── Cubic Crystal Test.ipynb └── Relaxation of LiFePO4.ipynb ├── m3gnet ├── __init__.py ├── callbacks.py ├── cli.py ├── config.py ├── graph │ ├── __init__.py │ ├── _batch.py │ ├── _compute.py │ ├── _converters.py │ ├── _structure.py │ ├── _types.py │ └── tests │ │ ├── test_batch.py │ │ ├── test_compute.py │ │ ├── test_converters.py │ │ └── test_types.py ├── layers │ ├── __init__.py │ ├── _aggregate.py │ ├── _atom.py │ ├── _atom_ref.py │ ├── _base.py │ ├── _basis.py │ ├── _bond.py │ ├── _core.py │ ├── _cutoff.py │ ├── _gn.py │ ├── _readout.py │ ├── _state.py │ ├── _three_body.py │ ├── _two_body.py │ └── tests │ │ ├── data │ │ └── test_NaCl.json │ │ ├── test_2_3_body.py │ │ ├── test_aggregate.py │ │ ├── test_atom_ref.py │ │ ├── test_base.py │ │ ├── test_basis.py │ │ ├── test_bond.py │ │ ├── test_core.py │ │ ├── test_gn.py │ │ └── test_readout.py ├── models │ ├── __init__.py │ ├── _base.py │ ├── _dynamics.py │ ├── _m3gnet.py │ └── tests │ │ └── test_model.py ├── trainers │ ├── __init__.py │ ├── _metrics.py │ ├── _potential.py │ ├── _property.py │ └── tests │ │ ├── Li-O.json │ │ └── test_trainer.py ├── type.py └── utils │ ├── __init__.py │ ├── _general.py │ ├── _math.py │ ├── _tf.py │ ├── sb_roots.txt │ └── tests │ ├── test_general.py │ ├── test_math.py │ └── test_tf.py ├── mypy.ini ├── pre-commit ├── pretrained ├── MP-2021.2.8-EFS │ ├── checkpoint │ ├── m3gnet.data-00000-of-00001 │ ├── m3gnet.index │ └── m3gnet.json └── matbench_properties.md ├── pylintrc ├── pyproject.toml ├── requirements-ci.txt ├── requirements.txt ├── setup.cfg ├── setup.py └── tasks.py /.github/workflows/linting.yml: 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