├── .gitattributes ├── .github ├── dependabot.yml └── workflows │ └── ci.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── LICENSE.md ├── MANIFEST.in ├── README.md ├── docs ├── Makefile ├── make.bat ├── requirements.txt ├── setup.py └── source │ ├── api.rst │ ├── conf.py │ ├── getting-started.rst │ ├── index.rst │ ├── install.rst │ ├── modules.rst │ └── support.rst ├── example_notebooks ├── composition_example.ipynb ├── composition_state_example.ipynb ├── data │ ├── df_ref_index.pkl │ ├── df_thermo_new.pkl │ └── hv_comp_load │ │ ├── citation.txt │ │ └── hv_comp_load.csv ├── out │ ├── MODNet_refractive_index.h5 │ ├── MODNet_refractive_index.json │ └── MODNet_refractive_index.pkl ├── predicting_ref_index.ipynb ├── predicting_vib_thermo.ipynb ├── training_multi_data.ipynb └── training_ref_index.ipynb ├── img ├── MODNet_schematic.PNG ├── modnet_logo.pdf └── modnet_logo.svg ├── modnet ├── __init__.py ├── ext_data.py ├── featurizers │ ├── __init__.py │ ├── featurizers.py │ ├── presets │ │ ├── __init__.py │ │ ├── debreuck_2020.py │ │ ├── matminer_2023.py │ │ ├── matminer_2024_fast.py │ │ └── matminer_all_2023.py │ └── utils.py ├── hyper_opt │ ├── __init__.py │ └── fit_genetic.py ├── matbench │ ├── __init__.py │ └── benchmark.py ├── model_presets │ ├── __init__.py │ └── presets.py ├── models │ ├── __init__.py │ ├── bayesian.py │ ├── ensemble.py │ └── vanilla.py ├── preprocessing.py ├── sklearn.py ├── tests │ ├── __init__.py │ ├── conftest.py │ ├── data │ │ ├── MP_2018.6_small_2020.zip │ │ ├── MP_2018.6_small_2023.zip │ │ ├── MP_2018.6_small_composition_2020.zip │ │ ├── MP_2018.6_small_composition_2023.zip │ │ └── MP_2018.6_subset.zip │ ├── test_benchmark.py │ ├── test_ext_data.py │ ├── test_hyper_opt.py │ ├── test_model.py │ ├── test_preprocessing.py │ └── test_sklearn.py └── utils.py ├── pretrained ├── refractive_index.h5 ├── refractive_index.json ├── refractive_index.pkl ├── vib_thermo.h5 ├── vib_thermo.json └── vib_thermo.pkl ├── 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