├── .codecov.yml ├── .github ├── CONTRIBUTING.md └── PULL_REQUEST_TEMPLATE.md ├── .gitignore ├── .lgtm.yml ├── .travis.yml ├── CODE_OF_CONDUCT.md ├── LICENSE ├── LICENSE.md ├── MANIFEST.in ├── README.rst ├── __init__.py ├── _version.py ├── appveyor.yml ├── devtools ├── README.md ├── conda-envs │ └── test_env.yaml ├── scripts │ └── create_conda_env.py └── travis-ci │ └── before_install.sh ├── docs ├── Makefile ├── README.md ├── _static │ └── README.md ├── _templates │ └── README.md ├── api.rst ├── conf.py ├── getting_started.rst ├── images │ ├── CO2loading_ml_ddec.jpg │ ├── DDEC_vs_RF_final.jpg │ ├── Feature_importance_final.jpg │ ├── N2loading_ml_ddec.jpg │ ├── groups_timing.jpg │ ├── no_atom_time.jpg │ ├── paity_ddec_testing.jpg │ ├── paity_ddec_validation.jpg │ ├── parity_pmc_ddec.jpg │ ├── serial_only.jpg │ └── shap.jpg ├── index.rst └── make.bat ├── pacmof ├── LICENSE.md ├── README.md ├── __init__.py ├── _version.py ├── data │ ├── ABAVIJ_clean_ML_chg.cif │ ├── 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