├── .DS_Store ├── .gitignore ├── LICENSE ├── README.md ├── config.json ├── gptff ├── model │ ├── __init__.py │ ├── model.py │ └── mpredict.py ├── trainer │ ├── __init__.py │ └── trainer.py └── utils_ │ ├── __init__.py │ ├── compute_nb.cpython-312-darwin.so │ ├── compute_nb.pyx │ ├── compute_tp.cpython-312-darwin.so │ ├── compute_tp.pyx │ ├── data.py │ └── source │ └── utils.cc ├── notebooks ├── basic-usage.ipynb └── data │ ├── NaCl.cif │ ├── log_npt.log │ ├── log_nvt.log │ ├── trajectory_npt.trj │ └── trajectory_nvt.trj ├── pretrained ├── gptff_v1.pth └── gptff_v2.pth ├── pyproject.toml └── setup.py /.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomly-materials-research-lab/GPTFF/HEAD/.DS_Store -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 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