├── .github └── workflows │ └── docs_website.yml ├── .gitignore ├── LICENSE ├── README.md ├── doc ├── Makefile ├── _static │ ├── logo.png │ └── versions.json ├── api.rst.jinja2 ├── conf.py ├── environment.yml ├── index.rst ├── render.py └── userguide.md ├── examples └── nequip │ ├── README.md │ ├── run_nequip.ipynb │ ├── run_nequip.py │ ├── toluene-deployed.pth │ └── toluene.pdb ├── openmmml ├── __init__.py ├── mlpotential.py └── models │ ├── __init__.py │ ├── aimnet2potential.py │ ├── anipotential.py │ ├── deepmdpotential.py │ ├── macepotential.py │ └── nequippotential.py ├── setup.py └── test ├── TestAIMNet2Potential.py ├── TestMLPotential.py ├── TestNequIPPotential.py └── data ├── alanine-dipeptide └── alanine-dipeptide-explicit.pdb └── toluene ├── toluene-explicit.prm7 ├── toluene-explicit.rst7 ├── toluene-nequip.pth └── toluene.pdb /.github/workflows/docs_website.yml: -------------------------------------------------------------------------------- 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