├── .github └── workflows │ └── cpu_test.yml ├── .gitignore ├── .isort.cfg ├── .pre-commit-config.yaml ├── README.md ├── configs ├── config.yml ├── config_calculator.yml ├── config_forces.yml ├── crystalGraphConfig.yml ├── examples │ ├── DOS_STO.yml │ ├── config_alignn.yml │ ├── config_graphite.yml │ ├── config_mpnn.yml │ └── config_test.yml ├── tensor_net_config.yml └── torchmd_config.yml ├── data └── test_data │ ├── README.md │ ├── data_graph_scalar.json │ ├── data_graph_scalar_cell_mixed.json │ ├── data_graph_vector.json │ ├── data_node_scalar.json │ ├── data_node_vector.json │ ├── raw_graph_scalar │ ├── 0.cif │ ├── 1.cif │ ├── 10.cif │ ├── 11.cif │ ├── 12.cif │ ├── 13.cif │ ├── 14.cif │ ├── 15.cif │ ├── 16.cif │ ├── 17.cif │ ├── 18.cif │ ├── 19.cif │ ├── 2.cif │ ├── 20.cif │ ├── 21.cif │ ├── 22.cif │ ├── 23.cif │ ├── 24.cif │ ├── 25.cif │ ├── 26.cif │ ├── 27.cif │ ├── 28.cif │ ├── 29.cif │ ├── 3.cif │ ├── 30.cif │ ├── 31.cif │ ├── 32.cif │ ├── 33.cif │ ├── 34.cif │ ├── 35.cif │ ├── 36.cif │ ├── 37.cif │ ├── 38.cif │ ├── 39.cif │ ├── 4.cif │ ├── 40.cif │ ├── 41.cif │ ├── 42.cif │ ├── 43.cif │ ├── 44.cif │ ├── 45.cif │ ├── 46.cif │ ├── 47.cif │ ├── 48.cif │ ├── 49.cif │ ├── 5.cif │ ├── 50.cif │ ├── 51.cif │ ├── 52.cif │ ├── 53.cif │ ├── 54.cif │ ├── 55.cif │ ├── 56.cif │ ├── 57.cif │ ├── 58.cif │ ├── 59.cif │ ├── 6.cif │ ├── 60.cif │ ├── 61.cif │ ├── 62.cif │ ├── 63.cif │ ├── 64.cif │ ├── 65.cif │ ├── 66.cif │ ├── 67.cif │ ├── 68.cif │ ├── 69.cif │ ├── 7.cif │ ├── 70.cif │ ├── 71.cif │ ├── 72.cif │ ├── 73.cif │ ├── 74.cif │ ├── 75.cif │ ├── 76.cif │ ├── 77.cif │ ├── 78.cif │ ├── 79.cif │ ├── 8.cif │ ├── 80.cif │ ├── 81.cif │ ├── 82.cif │ ├── 83.cif │ ├── 84.cif │ ├── 85.cif │ ├── 86.cif │ ├── 87.cif │ ├── 88.cif │ ├── 89.cif │ ├── 9.cif │ ├── 90.cif │ ├── 91.cif │ ├── 92.cif │ ├── 93.cif │ ├── 94.cif │ ├── 95.cif │ ├── 96.cif │ ├── 97.cif │ ├── 98.cif │ ├── 99.cif │ └── targets.csv │ └── raw_graph_scalar_manual_split │ ├── data_graph_scalar_predict.json │ ├── data_graph_scalar_test.json │ ├── data_graph_scalar_train.json │ └── data_graph_scalar_val.json ├── env.common.yaml ├── env.cpu.yaml ├── env.gpu.yaml ├── main.py ├── matdeeplearn ├── README.md ├── __init__.py ├── common │ ├── __init__.py │ ├── ase_utils.py │ ├── config │ │ ├── build_config.py │ │ └── flags.py │ ├── data.py │ ├── graph_data.py │ ├── registry.py │ └── trainer_context.py ├── models │ ├── README.md │ ├── __init__.py │ ├── base_model.py │ ├── cgcnn.py │ ├── crystal_graph.py │ ├── crystal_graph_multi.py │ ├── in_progress │ │ ├── alignn.py │ │ ├── alignn_graphite.py │ │ ├── dimenet_plus_plus.py │ │ ├── dimenet_plus_plusEarly.py │ │ ├── dimenet_plus_plusEarly_unfinished.py │ │ ├── dos_predict.py │ │ ├── escn │ │ │ ├── Jd.pt │ │ │ ├── escn.py │ │ │ └── so3.py │ │ ├── gemnet │ │ │ ├── gemnet.py │ │ │ ├── initializers.py │ │ │ ├── layers │ │ │ │ ├── atom_update_block.py │ │ │ │ ├── base_layers.py │ │ │ │ ├── basis_utils.py │ │ │ │ ├── compat.py │ │ │ │ ├── efficient.py │ │ │ │ ├── embedding_block.py │ │ │ │ ├── interaction_block.py │ │ │ │ ├── radial_basis.py │ │ │ │ ├── scale_factor.py │ │ │ │ └── spherical_basis.py │ │ │ └── utils.py │ │ ├── gemnet_oc │ │ │ ├── README.md │ │ │ ├── gemnet_oc.py │ │ │ ├── gemnet_ocAll.py │ │ │ ├── gemnet_ocEarly.py │ │ │ ├── gemnet_ocEarlyAll.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 │ │ ├── matformer │ │ │ ├── __init__.py │ │ │ ├── bn_utils.py │ │ │ ├── pyg_att.py │ │ │ ├── transformer.py │ │ │ └── utils.py │ │ ├── megnet.py │ │ ├── ocpbase.py │ │ ├── painn │ │ │ ├── painn.py │ │ │ ├── painnAllNeigbors.py │ │ │ ├── painnEarly.py │ │ │ ├── painnEarlyAll.py │ │ │ └── utils.py │ │ ├── scn │ │ │ ├── Jd.pt │ │ │ ├── README.md │ │ │ ├── sampling.py │ │ │ ├── scn.py │ │ │ ├── smearing.py │ │ │ └── spherical_harmonics.py │ │ ├── spinconv.py │ │ ├── spinconvEarly.py │ │ ├── torchmd_et.py │ │ ├── torchmd_gn.py │ │ └── torchmd_t.py │ ├── mpnn.py │ ├── schnet.py │ ├── tensor_net.py │ ├── torchmd_et.py │ ├── torchmd_etEarly.py │ ├── torchmd_output_modules.py │ └── utils.py ├── modules │ ├── __init__.py │ ├── evaluator.py │ ├── loss.py │ └── scheduler.py ├── preprocessor │ ├── __init__.py │ ├── datasets.py │ ├── helpers.py │ ├── in_progress │ │ └── transformsNew.py │ ├── node_representations │ │ ├── onehot.csv │ │ └── onehot.json │ ├── old │ │ ├── deprecated.py │ │ ├── helpersOld.py │ │ └── processorOld.py │ ├── processor.py │ └── transforms.py ├── tasks │ ├── README.md │ └── task.py └── trainers │ ├── __init__.py │ ├── base_trainer.py │ ├── old │ ├── base_trainer.py.old │ ├── property_trainer.py.old │ └── property_trainer.py.old2 │ └── property_trainer.py ├── scripts ├── __init__.py └── main.py ├── setup.py ├── test ├── configs │ └── cpu │ │ ├── test_predict.yml │ │ └── test_training.yml ├── data │ └── data_300.json ├── saved_models │ └── cgcnn.pt ├── scripts │ └── cpu │ │ ├── test_predict.py │ │ ├── test_training.py │ │ └── utils.py └── test_init.py └── tutorials ├── MatDeepLearn_Tutorial.ipynb ├── sample.cif └── sample_script.py /.github/workflows/cpu_test.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/.github/workflows/cpu_test.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/.gitignore -------------------------------------------------------------------------------- /.isort.cfg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/.isort.cfg -------------------------------------------------------------------------------- /.pre-commit-config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/.pre-commit-config.yaml -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/README.md -------------------------------------------------------------------------------- /configs/config.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/config.yml -------------------------------------------------------------------------------- /configs/config_calculator.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/config_calculator.yml -------------------------------------------------------------------------------- /configs/config_forces.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/config_forces.yml -------------------------------------------------------------------------------- /configs/crystalGraphConfig.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/crystalGraphConfig.yml -------------------------------------------------------------------------------- /configs/examples/DOS_STO.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/examples/DOS_STO.yml -------------------------------------------------------------------------------- /configs/examples/config_alignn.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/examples/config_alignn.yml -------------------------------------------------------------------------------- /configs/examples/config_graphite.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/examples/config_graphite.yml -------------------------------------------------------------------------------- /configs/examples/config_mpnn.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/examples/config_mpnn.yml -------------------------------------------------------------------------------- /configs/examples/config_test.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/examples/config_test.yml -------------------------------------------------------------------------------- /configs/tensor_net_config.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/tensor_net_config.yml -------------------------------------------------------------------------------- /configs/torchmd_config.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/configs/torchmd_config.yml -------------------------------------------------------------------------------- /data/test_data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/README.md -------------------------------------------------------------------------------- /data/test_data/data_graph_scalar.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/data_graph_scalar.json -------------------------------------------------------------------------------- /data/test_data/data_graph_scalar_cell_mixed.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/data_graph_scalar_cell_mixed.json -------------------------------------------------------------------------------- /data/test_data/data_graph_vector.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/data_graph_vector.json -------------------------------------------------------------------------------- /data/test_data/data_node_scalar.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/data_node_scalar.json -------------------------------------------------------------------------------- /data/test_data/data_node_vector.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/data_node_vector.json -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/0.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/0.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/1.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/1.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/10.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/10.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/11.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/11.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/12.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/12.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/13.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/13.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/14.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/14.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/15.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/15.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/16.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/16.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/17.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/17.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/18.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/18.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/19.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/19.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/2.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/2.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/20.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/20.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/21.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/21.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/22.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/22.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/23.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/23.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/24.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/24.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/25.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/25.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/26.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/26.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/27.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/27.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/28.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/28.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/29.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/29.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/3.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/3.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/30.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/30.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/31.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/31.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/32.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/32.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/33.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/33.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/34.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/34.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/35.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/35.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/36.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/36.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/37.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/37.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/38.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/38.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/39.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/39.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/4.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/4.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/40.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/40.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/41.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/41.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/42.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/42.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/43.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/43.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/44.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/44.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/45.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/45.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/46.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/46.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/47.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/47.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/48.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/48.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/49.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/49.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/5.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/5.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/50.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/50.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/51.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/51.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/52.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/52.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/53.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/53.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/54.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/54.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/55.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/55.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/56.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/56.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/57.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/57.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/58.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/58.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/59.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/59.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/6.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/6.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/60.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/60.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/61.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/61.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/62.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/62.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/63.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/63.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/64.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/64.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/65.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/65.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/66.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/66.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/67.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/67.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/68.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/68.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/69.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/69.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/7.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/7.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/70.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/70.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/71.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/71.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/72.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/72.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/73.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/73.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/74.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/74.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/75.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/75.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/76.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/76.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/77.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/77.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/78.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/78.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/79.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/79.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/8.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/8.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/80.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/80.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/81.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/81.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/82.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/82.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/83.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/83.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/84.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/84.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/85.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/85.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/86.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/86.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/87.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/87.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/88.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/88.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/89.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/89.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/9.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/9.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/90.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/90.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/91.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/91.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/92.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/92.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/93.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/93.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/94.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/94.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/95.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/95.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/96.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/96.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/97.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/97.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/98.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/98.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/99.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/99.cif -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar/targets.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar/targets.csv -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar_manual_split/data_graph_scalar_predict.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar_manual_split/data_graph_scalar_predict.json -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar_manual_split/data_graph_scalar_test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar_manual_split/data_graph_scalar_test.json -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar_manual_split/data_graph_scalar_train.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar_manual_split/data_graph_scalar_train.json -------------------------------------------------------------------------------- /data/test_data/raw_graph_scalar_manual_split/data_graph_scalar_val.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/data/test_data/raw_graph_scalar_manual_split/data_graph_scalar_val.json -------------------------------------------------------------------------------- /env.common.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/env.common.yaml -------------------------------------------------------------------------------- /env.cpu.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/env.cpu.yaml -------------------------------------------------------------------------------- /env.gpu.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/env.gpu.yaml -------------------------------------------------------------------------------- /main.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/main.py -------------------------------------------------------------------------------- /matdeeplearn/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /matdeeplearn/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /matdeeplearn/common/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /matdeeplearn/common/ase_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/common/ase_utils.py -------------------------------------------------------------------------------- /matdeeplearn/common/config/build_config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/common/config/build_config.py -------------------------------------------------------------------------------- /matdeeplearn/common/config/flags.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/common/config/flags.py -------------------------------------------------------------------------------- /matdeeplearn/common/data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/common/data.py -------------------------------------------------------------------------------- /matdeeplearn/common/graph_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/common/graph_data.py -------------------------------------------------------------------------------- /matdeeplearn/common/registry.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/common/registry.py -------------------------------------------------------------------------------- /matdeeplearn/common/trainer_context.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/common/trainer_context.py -------------------------------------------------------------------------------- /matdeeplearn/models/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /matdeeplearn/models/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/__init__.py -------------------------------------------------------------------------------- /matdeeplearn/models/base_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/base_model.py -------------------------------------------------------------------------------- /matdeeplearn/models/cgcnn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/cgcnn.py -------------------------------------------------------------------------------- /matdeeplearn/models/crystal_graph.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/crystal_graph.py -------------------------------------------------------------------------------- /matdeeplearn/models/crystal_graph_multi.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/crystal_graph_multi.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/alignn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/alignn.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/alignn_graphite.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/alignn_graphite.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/dimenet_plus_plus.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/dimenet_plus_plus.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/dimenet_plus_plusEarly.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/dimenet_plus_plusEarly.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/dimenet_plus_plusEarly_unfinished.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/dimenet_plus_plusEarly_unfinished.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/dos_predict.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/dos_predict.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/escn/Jd.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/escn/Jd.pt -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/escn/escn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/escn/escn.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/escn/so3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/escn/so3.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/gemnet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/gemnet.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/initializers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/initializers.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/atom_update_block.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/atom_update_block.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/base_layers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/base_layers.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/basis_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/basis_utils.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/compat.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/compat.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/efficient.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/efficient.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/embedding_block.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/embedding_block.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/interaction_block.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/interaction_block.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/radial_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/radial_basis.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/scale_factor.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/scale_factor.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/layers/spherical_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/layers/spherical_basis.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet/utils.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/README.md -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/gemnet_oc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/gemnet_oc.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/gemnet_ocAll.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/gemnet_ocAll.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/gemnet_ocEarly.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/gemnet_ocEarly.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/gemnet_ocEarlyAll.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/gemnet_ocEarlyAll.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/initializers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/initializers.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/interaction_indices.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/interaction_indices.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/atom_update_block.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/atom_update_block.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/base_layers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/base_layers.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/basis_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/basis_utils.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/efficient.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/efficient.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/embedding_block.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/embedding_block.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/force_scaler.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/force_scaler.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/interaction_block.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/interaction_block.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/radial_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/radial_basis.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/layers/spherical_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/layers/spherical_basis.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/gemnet_oc/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/gemnet_oc/utils.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/matformer/__init__.py: -------------------------------------------------------------------------------- 1 | """Graph neural network implementations.""" 2 | -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/matformer/bn_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/matformer/bn_utils.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/matformer/pyg_att.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/matformer/pyg_att.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/matformer/transformer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/matformer/transformer.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/matformer/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/matformer/utils.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/megnet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/megnet.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/ocpbase.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/ocpbase.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/painn/painn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/painn/painn.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/painn/painnAllNeigbors.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/painn/painnAllNeigbors.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/painn/painnEarly.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/painn/painnEarly.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/painn/painnEarlyAll.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/painn/painnEarlyAll.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/painn/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/painn/utils.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/scn/Jd.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/scn/Jd.pt -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/scn/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/scn/README.md -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/scn/sampling.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/scn/sampling.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/scn/scn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/scn/scn.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/scn/smearing.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/scn/smearing.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/scn/spherical_harmonics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/scn/spherical_harmonics.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/spinconv.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/spinconv.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/spinconvEarly.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/spinconvEarly.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/torchmd_et.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/torchmd_et.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/torchmd_gn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/torchmd_gn.py -------------------------------------------------------------------------------- /matdeeplearn/models/in_progress/torchmd_t.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/in_progress/torchmd_t.py -------------------------------------------------------------------------------- /matdeeplearn/models/mpnn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/mpnn.py -------------------------------------------------------------------------------- /matdeeplearn/models/schnet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/schnet.py -------------------------------------------------------------------------------- /matdeeplearn/models/tensor_net.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/tensor_net.py -------------------------------------------------------------------------------- /matdeeplearn/models/torchmd_et.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/torchmd_et.py -------------------------------------------------------------------------------- /matdeeplearn/models/torchmd_etEarly.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/torchmd_etEarly.py -------------------------------------------------------------------------------- /matdeeplearn/models/torchmd_output_modules.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/torchmd_output_modules.py -------------------------------------------------------------------------------- /matdeeplearn/models/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/models/utils.py -------------------------------------------------------------------------------- /matdeeplearn/modules/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/modules/__init__.py -------------------------------------------------------------------------------- /matdeeplearn/modules/evaluator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/modules/evaluator.py -------------------------------------------------------------------------------- /matdeeplearn/modules/loss.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/modules/loss.py -------------------------------------------------------------------------------- /matdeeplearn/modules/scheduler.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/modules/scheduler.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/__init__.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/datasets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/datasets.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/helpers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/helpers.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/in_progress/transformsNew.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/in_progress/transformsNew.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/node_representations/onehot.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/node_representations/onehot.csv -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/node_representations/onehot.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/node_representations/onehot.json -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/old/deprecated.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/old/deprecated.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/old/helpersOld.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/old/helpersOld.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/old/processorOld.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/old/processorOld.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/processor.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/processor.py -------------------------------------------------------------------------------- /matdeeplearn/preprocessor/transforms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/preprocessor/transforms.py -------------------------------------------------------------------------------- /matdeeplearn/tasks/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /matdeeplearn/tasks/task.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/tasks/task.py -------------------------------------------------------------------------------- /matdeeplearn/trainers/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/trainers/__init__.py -------------------------------------------------------------------------------- /matdeeplearn/trainers/base_trainer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/trainers/base_trainer.py -------------------------------------------------------------------------------- /matdeeplearn/trainers/old/base_trainer.py.old: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/trainers/old/base_trainer.py.old -------------------------------------------------------------------------------- /matdeeplearn/trainers/old/property_trainer.py.old: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/trainers/old/property_trainer.py.old -------------------------------------------------------------------------------- /matdeeplearn/trainers/old/property_trainer.py.old2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/trainers/old/property_trainer.py.old2 -------------------------------------------------------------------------------- /matdeeplearn/trainers/property_trainer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/matdeeplearn/trainers/property_trainer.py -------------------------------------------------------------------------------- /scripts/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /scripts/main.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/scripts/main.py -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/setup.py -------------------------------------------------------------------------------- /test/configs/cpu/test_predict.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/test/configs/cpu/test_predict.yml -------------------------------------------------------------------------------- /test/configs/cpu/test_training.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/test/configs/cpu/test_training.yml -------------------------------------------------------------------------------- /test/data/data_300.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/test/data/data_300.json -------------------------------------------------------------------------------- /test/saved_models/cgcnn.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/test/saved_models/cgcnn.pt -------------------------------------------------------------------------------- /test/scripts/cpu/test_predict.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/test/scripts/cpu/test_predict.py -------------------------------------------------------------------------------- /test/scripts/cpu/test_training.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/test/scripts/cpu/test_training.py -------------------------------------------------------------------------------- /test/scripts/cpu/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/test/scripts/cpu/utils.py -------------------------------------------------------------------------------- /test/test_init.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/test/test_init.py -------------------------------------------------------------------------------- /tutorials/MatDeepLearn_Tutorial.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/tutorials/MatDeepLearn_Tutorial.ipynb -------------------------------------------------------------------------------- /tutorials/sample.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/tutorials/sample.cif -------------------------------------------------------------------------------- /tutorials/sample_script.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn_dev/HEAD/tutorials/sample_script.py --------------------------------------------------------------------------------