├── .coveragerc ├── .gitignore ├── .readthedocs.yml ├── AUTHORS.rst ├── CHANGELOG.rst ├── CONTRIBUTING.rst ├── LICENSE.txt ├── README.rst ├── data_sources ├── MP_modulus.json ├── composition_order.csv ├── similarity_matrix.csv └── small_test_set.json ├── docs ├── Makefile ├── _static │ └── .gitignore ├── authors.rst ├── changelog.rst ├── conf.py ├── contributing.rst ├── index.rst ├── license.rst ├── readme.rst └── requirements.txt ├── environment.yml ├── examples ├── direct_GRID_calculation_without_files.py └── recreate_bulk_moduli_results.py ├── otherModels.py ├── pyproject.toml ├── requirements.txt ├── setup.cfg ├── setup.py ├── src └── gridrdf │ ├── __init__.py │ ├── composition.py │ ├── data_explore.py │ ├── data_io.py │ ├── data_prepare.py │ ├── earth_mover_distance.py │ ├── extendRDF.py │ ├── misc.py │ ├── otherRDFs.py │ ├── train.py │ └── visualization.py ├── tests ├── __init__.py ├── conftest.py ├── fixtures │ ├── D_containing.cif │ ├── Hf5CuSn3.cif │ ├── pero_grids │ │ ├── filtered.json │ │ ├── pero_latt_3.0 │ │ ├── pero_latt_3.05 │ │ ├── pero_latt_3.1 │ │ ├── pero_latt_3.15 │ │ ├── pero_latt_3.2 │ │ ├── pero_latt_3.25 │ │ ├── pero_latt_3.3 │ │ ├── pero_latt_3.35 │ │ ├── pero_latt_3.4 │ │ ├── pero_latt_3.45 │ │ ├── pero_latt_3.5 │ │ ├── pero_latt_3.55 │ │ ├── pero_latt_3.6 │ │ ├── pero_latt_3.65 │ │ ├── pero_latt_3.7 │ │ ├── pero_latt_3.75 │ │ ├── pero_latt_3.8 │ │ ├── pero_latt_3.85 │ │ ├── pero_latt_3.9 │ │ ├── pero_latt_3.95 │ │ ├── pero_latt_4.0 │ │ ├── pero_latt_4.05 │ │ ├── pero_latt_4.1 │ │ ├── pero_latt_4.15 │ │ ├── pero_latt_4.2 │ │ ├── pero_latt_4.25 │ │ ├── pero_latt_4.3 │ │ ├── pero_latt_4.35 │ │ ├── pero_latt_4.4 │ │ ├── pero_latt_4.45 │ │ ├── pero_latt_4.5 │ │ ├── pero_latt_4.55 │ │ ├── pero_latt_4.6 │ │ ├── pero_latt_4.65 │ │ ├── pero_latt_4.7 │ │ ├── pero_latt_4.75 │ │ ├── pero_latt_4.8 │ │ ├── pero_latt_4.85 │ │ ├── pero_latt_4.9 │ │ ├── pero_latt_4.95 │ │ ├── pero_latt_5.0 │ │ ├── pero_latt_5.05 │ │ ├── pero_latt_5.1 │ │ ├── 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