├── .env ├── .github └── codeql-analysis.yml ├── .gitignore ├── CODE_OF_CONDUCT.md ├── LICENSE ├── README.md ├── SECURITY.md ├── SUPPORT.md ├── conf ├── bb.yaml ├── data │ ├── bwdb_bb.yaml │ └── bwdb_mof.yaml ├── logging │ ├── default.yaml │ └── no_wandb_logging.yaml ├── model │ ├── bb.yaml │ ├── decoder │ │ └── gemnetoc.yaml │ ├── default.yaml │ └── encoder │ │ ├── gemnetoc.yaml │ │ ├── gemnetoc_bb.yaml │ │ └── readout │ │ └── combined.yaml ├── mofdiff.yaml ├── optim │ └── default.yaml └── train │ └── default.yaml ├── env.yml ├── mofdiff ├── __init__.py ├── common │ ├── __init__.py │ ├── atomic_utils.py │ ├── constants.py │ ├── data_utils.py │ ├── eval_utils.py │ ├── io_utils.py │ ├── mof_utils.py │ ├── optimization.py │ ├── relaxation.py │ ├── so3.py │ └── sys_utils.py ├── data │ ├── __init__.py │ ├── datamodule.py │ └── dataset.py ├── gcmc │ ├── gcmc_wrapper.py │ └── simulation.py ├── model │ ├── __init__.py │ ├── bb_encoder.py │ ├── cg_diffusion.py │ ├── gemnet_oc │ │ ├── README.md │ │ ├── gemnet-oc.pt │ │ ├── gemnet_oc.py │ │ ├── initializers.py │ │ ├── interaction_indices.py │ │ ├── layers │ │ │ ├── atom_update_block.py │ │ │ ├── base_layers.py │ │ │ ├── basis_utils.py │ │ │ ├── efficient.py │ │ │ ├── embedding_block.py │ │ │ ├── force_scaler.py │ │ │ ├── interaction_block.py │ │ │ ├── radial_basis.py │ │ │ └── spherical_basis.py │ │ └── utils.py │ ├── gnn.py │ ├── readout.py │ ├── scaling │ │ ├── __init__.py │ │ ├── compat.py │ │ ├── scale_factor.py │ │ └── util.py │ └── utils.py ├── preprocessing │ ├── extract_mofid.py │ ├── preprocess.py │ └── save_to_lmdb.py └── scripts │ ├── assemble.py │ ├── calculate_charges.py │ ├── gcmc_screen.py │ ├── optimize.py │ ├── sample.py │ ├── train.py │ └── uff_relax.py ├── requirements.txt ├── setup.py └── splits ├── train_split.txt └── val_split.txt /.env: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/microsoft/MOFDiff/HEAD/.env 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