├── DATASETS.md ├── DOUCUMENTS.md ├── INSTALL.md ├── LICENSE.md ├── MODELS.md ├── README.md ├── config └── jarvis │ ├── edos_pdos │ └── edos │ │ └── random │ │ ├── alignn.yml │ │ ├── base.yml │ │ ├── cgcnn.yml │ │ ├── dimenetplusplus.yml │ │ ├── egnn.yml │ │ ├── equiformer.yml │ │ ├── gemnet.yml │ │ ├── leftnet.yml │ │ └── schnet.yml │ └── qmof │ └── bandgap │ └── random │ ├── alignn.yml │ ├── base.yml │ ├── cgcnn.yml │ ├── dimenetplusplus.yml │ ├── egnn.yml │ ├── equiformer.yml │ ├── gemnet.yml │ ├── leftnet.yml │ └── schnet.yml ├── environment.yml ├── evaluator ├── __pycache__ │ ├── constants.cpython-38.pyc │ ├── data_utils.cpython-38.pyc │ ├── eval_utils.cpython-38.pyc │ ├── gnn.cpython-38.pyc │ ├── model.cpython-38.pyc │ └── utils.cpython-38.pyc ├── compute_metrics.py ├── constants.py ├── data_utils.py ├── eval.sh ├── eval_utils.py ├── gnn.py ├── model.py ├── my_data │ ├── eval_gen.pt │ ├── eval_metrics.json │ ├── eval_opt.pt │ └── eval_recon.pt └── prop_models │ └── my_model │ ├── epoch=0-step=0.bak │ ├── epoch=0-step=0.ckpt │ ├── hparams.yaml │ ├── lattice_scaler.pt │ └── prop_scaler.pt ├── img ├── m2hub-1.png └── workflow.png ├── m2models ├── __init__.py ├── __pycache__ │ └── __init__.cpython-310.pyc ├── common │ ├── __init__.py │ ├── __pycache__ │ │ ├── __init__.cpython-310.pyc │ │ ├── data_parallel.cpython-310.pyc │ │ ├── distutils.cpython-310.pyc │ │ ├── flags.cpython-310.pyc │ │ ├── gp_utils.cpython-310.pyc │ │ ├── logger.cpython-310.pyc │ │ ├── registry.cpython-310.pyc │ │ └── utils.cpython-310.pyc │ ├── data_parallel.py │ ├── distutils.py │ ├── flags.py │ ├── gp_utils.py │ ├── hpo_utils.py │ ├── logger.py │ ├── registry.py │ ├── relaxation │ │ ├── __init__.py │ │ ├── __pycache__ │ │ │ ├── __init__.cpython-310.pyc │ │ │ ├── ase_utils.cpython-310.pyc │ │ │ └── ml_relaxation.cpython-310.pyc │ │ ├── ase_utils.py │ │ ├── ml_relaxation.py │ │ └── optimizers │ │ │ ├── __init__.py │ │ │ ├── __pycache__ │ │ │ ├── __init__.cpython-310.pyc │ │ │ └── lbfgs_torch.cpython-310.pyc │ │ │ └── lbfgs_torch.py │ ├── transforms.py │ └── utils.py ├── datasets │ ├── __init__.py │ ├── __pycache__ │ │ ├── __init__.cpython-310.pyc │ │ └── lmdb_dataset.cpython-310.pyc │ ├── embeddings │ │ ├── __init__.py │ │ ├── __pycache__ │ │ │ ├── __init__.cpython-310.pyc │ │ │ ├── atomic_radii.cpython-310.pyc │ │ │ ├── continuous_embeddings.cpython-310.pyc │ │ │ ├── khot_embeddings.cpython-310.pyc │ │ │ └── qmof_khot_embeddings.cpython-310.pyc │ │ ├── atomic_radii.py │ │ ├── continuous_embeddings.py │ │ ├── khot_embeddings.py │ │ └── qmof_khot_embeddings.py │ └── lmdb_dataset.py ├── models │ ├── __init__.py │ ├── __pycache__ │ │ ├── __init__.cpython-310.pyc │ │ ├── base.cpython-310.pyc │ │ ├── cgcnn.cpython-310.pyc │ │ ├── dimenet.cpython-310.pyc │ │ ├── dimenet_plus_plus.cpython-310.pyc │ │ ├── forcenet.cpython-310.pyc │ │ ├── leftnet.cpython-310.pyc │ │ ├── schnet.cpython-310.pyc │ │ └── spinconv.cpython-310.pyc │ ├── alignn │ │ ├── __pycache__ │ │ │ ├── alignn.cpython-310.pyc │ │ │ └── pyg2dgl.cpython-310.pyc │ │ ├── alignn.py │ │ └── pyg2dgl.py │ ├── base.py │ ├── cgcnn.py │ ├── dimenet_plus_plus.py │ ├── egnn │ │ ├── __pycache__ │ │ │ ├── egnn.cpython-310.pyc │ │ │ └── gcl.cpython-310.pyc │ │ ├── egnn.py │ │ └── gcl.py │ ├── equiformer │ │ ├── __init__.py │ │ ├── __pycache__ │ │ │ ├── __init__.cpython-310.pyc │ │ │ ├── __init__.cpython-39.pyc │ │ │ ├── dp_attention_transformer.cpython-39.pyc │ │ │ ├── dp_attention_transformer_md17.cpython-39.pyc │ │ │ ├── dp_attention_transformer_oc20.cpython-39.pyc │ │ │ ├── drop.cpython-310.pyc │ │ │ ├── drop.cpython-39.pyc │ │ │ ├── expnorm_rbf.cpython-310.pyc │ │ │ ├── expnorm_rbf.cpython-39.pyc │ │ │ ├── fast_activation.cpython-310.pyc │ │ │ ├── fast_activation.cpython-39.pyc │ │ │ ├── fast_layer_norm.cpython-310.pyc │ │ │ ├── fast_layer_norm.cpython-39.pyc │ │ │ ├── gaussian_rbf.cpython-310.pyc │ │ │ ├── gaussian_rbf.cpython-39.pyc │ │ │ ├── graph_attention_transformer.cpython-310.pyc │ │ │ ├── graph_attention_transformer.cpython-39.pyc │ │ │ ├── graph_attention_transformer_md17.cpython-39.pyc │ │ │ ├── graph_attention_transformer_oc20.cpython-310.pyc │ │ │ ├── graph_attention_transformer_oc20.cpython-39.pyc │ │ │ ├── graph_norm.cpython-310.pyc │ │ │ ├── graph_norm.cpython-39.pyc │ │ │ ├── instance_norm.cpython-310.pyc │ │ │ ├── instance_norm.cpython-39.pyc │ │ │ ├── layer_norm.cpython-310.pyc │ │ │ ├── layer_norm.cpython-39.pyc │ │ │ ├── radial_func.cpython-310.pyc │ │ │ ├── radial_func.cpython-39.pyc │ │ │ ├── registry.cpython-310.pyc │ │ │ ├── registry.cpython-39.pyc │ │ │ ├── tensor_product_rescale.cpython-310.pyc │ │ │ └── tensor_product_rescale.cpython-39.pyc │ │ ├── drop.py │ │ ├── expnorm_rbf.py │ │ ├── fast_activation.py │ │ ├── fast_layer_norm.py │ │ ├── gaussian_rbf.py │ │ ├── graph_attention_transformer.py │ │ ├── graph_attention_transformer_oc20.py │ │ ├── graph_norm.py │ │ ├── instance_norm.py │ │ ├── layer_norm.py │ │ ├── radial_func.py │ │ ├── registry.py │ │ └── tensor_product_rescale.py │ ├── gemnet │ │ ├── __pycache__ │ │ │ ├── gemnet.cpython-310.pyc │ │ │ ├── initializers.cpython-310.pyc │ │ │ └── utils.cpython-310.pyc │ │ ├── gemnet.py │ │ ├── initializers.py │ │ ├── layers │ │ │ ├── __pycache__ │ │ │ │ ├── atom_update_block.cpython-310.pyc │ │ │ │ ├── base_layers.cpython-310.pyc │ │ │ │ ├── basis_utils.cpython-310.pyc │ │ │ │ ├── efficient.cpython-310.pyc │ │ │ │ ├── embedding_block.cpython-310.pyc │ │ │ │ ├── interaction_block.cpython-310.pyc │ │ │ │ ├── radial_basis.cpython-310.pyc │ │ │ │ └── spherical_basis.cpython-310.pyc │ │ │ ├── atom_update_block.py │ │ │ ├── base_layers.py │ │ │ ├── basis_utils.py │ │ │ ├── efficient.py │ │ │ ├── embedding_block.py │ │ │ ├── interaction_block.py │ │ │ ├── radial_basis.py │ │ │ └── spherical_basis.py │ │ └── utils.py │ ├── leftnet.py │ ├── schnet.py │ └── utils │ │ ├── __init__.py │ │ ├── __pycache__ │ │ ├── __init__.cpython-310.pyc │ │ ├── activations.cpython-310.pyc │ │ └── basis.cpython-310.pyc │ │ ├── activations.py │ │ └── basis.py ├── modules │ ├── __init__.py │ ├── __pycache__ │ │ ├── __init__.cpython-310.pyc │ │ ├── evaluator.cpython-310.pyc │ │ ├── exponential_moving_average.cpython-310.pyc │ │ ├── loss.cpython-310.pyc │ │ ├── normalizer.cpython-310.pyc │ │ └── scheduler.cpython-310.pyc │ ├── evaluator.py │ ├── exponential_moving_average.py │ ├── loss.py │ ├── normalizer.py │ ├── scaling │ │ ├── __init__.py │ │ ├── __pycache__ │ │ │ ├── __init__.cpython-310.pyc │ │ │ ├── compat.cpython-310.pyc │ │ │ ├── scale_factor.cpython-310.pyc │ │ │ └── util.cpython-310.pyc │ │ ├── compat.py │ │ ├── fit.py │ │ ├── scale_factor.py │ │ └── util.py │ └── scheduler.py ├── preprocessing │ ├── __init__.py │ ├── __pycache__ │ │ ├── __init__.cpython-310.pyc │ │ └── atoms_to_graphs.cpython-310.pyc │ └── atoms_to_graphs.py ├── tasks │ ├── __init__.py │ ├── __pycache__ │ │ ├── __init__.cpython-310.pyc │ │ └── task.cpython-310.pyc │ └── task.py └── trainers │ ├── __init__.py │ ├── __pycache__ │ ├── __init__.cpython-310.pyc │ ├── base_trainer.cpython-310.pyc │ ├── classification_trainer.cpython-310.pyc │ ├── dist_trainer.cpython-310.pyc │ ├── energy_trainer.cpython-310.pyc │ └── forces_trainer.cpython-310.pyc │ ├── base_trainer.py │ ├── classification_trainer.py │ ├── dist_trainer.py │ ├── energy_trainer.py │ └── forces_trainer.py ├── main.py ├── oracle ├── Si.cif ├── __pycache__ │ └── oracle.cpython-38.pyc ├── metadata.config ├── oracle.ipynb ├── oracle.py ├── run.py └── test_data.cif ├── scripts ├── __init__.py ├── __pycache__ │ ├── __init__.cpython-310.pyc │ ├── download_data.cpython-310.pyc │ ├── preprocess_ef.cpython-310.pyc │ └── uncompress.cpython-310.pyc ├── download_data.py ├── preprocess_data.py └── uncompress.py ├── setup.py └── tutorials ├── eval.ipynb └── tutorial.ipynb /DATASETS.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/yuanqidu/M2Hub/HEAD/DATASETS.md 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