├── .github └── workflows │ ├── jupyter_book.yaml │ └── publish.yaml ├── .gitignore ├── .pylintrc ├── LICENSE ├── README.md ├── assets └── GoldDAC │ ├── README.md │ ├── test.xyz │ ├── train.xyz │ ├── tutorial_golddac.ipynb │ └── val.xyz ├── dac_sim ├── __init__.py ├── cli.py ├── grid.py ├── models │ ├── README.md │ └── mace-dac-1.model ├── molecule.py ├── molecule_dynamic.py ├── optimize.py ├── scripts │ ├── __init__.py │ ├── run_md.py │ ├── run_opt.py │ └── run_widom.py └── widom_insertion.py ├── examples ├── Al-PyrMOF.cif ├── DITYOW.cif ├── MAF-X25ox.cif ├── NIGBOW.cif ├── SIFSIX-3-Ni.cif ├── hkust-1.cif ├── irmof-1.cif ├── mg-mof-74.cif └── opt_NIGBOW.cif ├── images └── logo.jpg ├── jupyter_book ├── 0_introduction │ ├── install.md │ └── introduction.md ├── 1_molecular_simulation │ ├── geometry_optimization.md │ ├── molecular_dynamics.md │ └── widom_insertion.md ├── _config.yml ├── _toc.yml ├── assets │ ├── methods_comparison.svg │ ├── toc.svg │ └── workflow.svg ├── intro.md ├── logo.jpg ├── references.bib └── requirements.txt ├── requirements.txt ├── script ├── calculator.py ├── mace_descriptors.py └── test_eval.py ├── setup.py ├── tests └── test_import.py └── tutorial.ipynb /.github/workflows/jupyter_book.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hspark1212/DAC-SIM/HEAD/.github/workflows/jupyter_book.yaml -------------------------------------------------------------------------------- /.github/workflows/publish.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hspark1212/DAC-SIM/HEAD/.github/workflows/publish.yaml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hspark1212/DAC-SIM/HEAD/.gitignore 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