├── .github └── workflows │ ├── black.yml │ └── python-publish.yml ├── .gitignore ├── README.md ├── assets ├── fig_framework.png ├── figure_2.png └── figure_4.png ├── chemicalmotifidentifier ├── __init__.py ├── _src │ ├── __init__.py │ ├── correlations.py │ ├── dataset.py │ ├── dissimilarity.py │ ├── frameworks_base.py │ ├── ml.py │ ├── models.py │ ├── plot.py │ ├── shell_information.py │ ├── transforms.py │ └── wc.py └── experimental │ ├── __init__.py │ ├── dataset.py │ └── frameworks_base.py ├── examples ├── doi-10.48550-arXiv.2311.01545 │ ├── README.md │ ├── __init__.py │ ├── _frameworks.py │ ├── benchmark.ipynb │ └── fcc_ternary_system.ipynb └── doi-TBD │ ├── README.md │ ├── __init__.py │ ├── _frameworks.py │ └── bcc_quaternary_system.ipynb ├── setup.py └── tests └── test_motif_id.py /.github/workflows/black.yml: -------------------------------------------------------------------------------- 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