├── README.md ├── config.yml ├── data ├── 2D_data │ ├── README.md │ └── read_db.py ├── MOF_data │ ├── README.md │ └── process.py ├── README.md ├── bulk_data │ ├── README.md │ ├── get_MP.py │ └── mp-ids-46744.csv ├── pt_data │ ├── README.md │ └── pt_data.tar.gz ├── surface_data │ └── ase_cathub.py └── test_data │ ├── README.md │ └── test_data.tar.gz ├── main.py ├── matdeeplearn ├── __init__.py ├── __pycache__ │ ├── __init__.cpython-37.pyc │ ├── config.cpython-37.pyc │ ├── models.cpython-37.pyc │ ├── process.cpython-37.pyc │ ├── process_HEA.cpython-37.pyc │ └── training.cpython-37.pyc ├── models │ ├── __init__.py │ ├── __pycache__ │ │ ├── MLP.cpython-37.pyc │ │ ├── __init__.cpython-37.pyc │ │ ├── cgcnn.cpython-37.pyc │ │ ├── cgcnn_nmr.cpython-37.pyc │ │ ├── cgcnn_test.cpython-37.pyc │ │ ├── cnnet.cpython-37.pyc │ │ ├── descriptor_nn.cpython-37.pyc │ │ ├── gcn.cpython-37.pyc │ │ ├── megnet.cpython-37.pyc │ │ ├── mpnn.cpython-37.pyc │ │ ├── schnet.cpython-37.pyc │ │ ├── test_cgcnn2.cpython-37.pyc │ │ ├── test_dosgnn.cpython-37.pyc │ │ ├── test_forces.cpython-37.pyc │ │ ├── test_matgnn.cpython-37.pyc │ │ ├── test_misc.cpython-37.pyc │ │ ├── testing.cpython-37.pyc │ │ └── utils.cpython-37.pyc │ ├── cgcnn.py │ ├── descriptor_nn.py │ ├── gcn.py │ ├── megnet.py │ ├── mpnn.py │ ├── schnet.py │ └── utils.py ├── process │ ├── __init__.py │ ├── __pycache__ │ │ ├── __init__.cpython-37.pyc │ │ └── process.cpython-37.pyc │ ├── dictionary_blank.json │ ├── dictionary_default.json │ └── process.py └── training │ ├── __init__.py │ ├── __pycache__ │ ├── __init__.cpython-37.pyc │ └── training.cpython-37.pyc │ └── training.py ├── old ├── MatDeepLearn_v0.1.tar └── README.md └── requirements.txt /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/README.md -------------------------------------------------------------------------------- /config.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/config.yml -------------------------------------------------------------------------------- /data/2D_data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/2D_data/README.md -------------------------------------------------------------------------------- /data/2D_data/read_db.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/2D_data/read_db.py -------------------------------------------------------------------------------- /data/MOF_data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/MOF_data/README.md -------------------------------------------------------------------------------- /data/MOF_data/process.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/MOF_data/process.py -------------------------------------------------------------------------------- /data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/README.md -------------------------------------------------------------------------------- /data/bulk_data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/bulk_data/README.md -------------------------------------------------------------------------------- /data/bulk_data/get_MP.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/bulk_data/get_MP.py -------------------------------------------------------------------------------- /data/bulk_data/mp-ids-46744.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/bulk_data/mp-ids-46744.csv -------------------------------------------------------------------------------- /data/pt_data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/pt_data/README.md -------------------------------------------------------------------------------- /data/pt_data/pt_data.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/pt_data/pt_data.tar.gz -------------------------------------------------------------------------------- /data/surface_data/ase_cathub.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/surface_data/ase_cathub.py -------------------------------------------------------------------------------- /data/test_data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/test_data/README.md -------------------------------------------------------------------------------- /data/test_data/test_data.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/data/test_data/test_data.tar.gz -------------------------------------------------------------------------------- /main.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/main.py -------------------------------------------------------------------------------- /matdeeplearn/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/__init__.py -------------------------------------------------------------------------------- /matdeeplearn/__pycache__/__init__.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/__pycache__/__init__.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/__pycache__/config.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/__pycache__/config.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/__pycache__/models.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/__pycache__/models.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/__pycache__/process.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/__pycache__/process.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/__pycache__/process_HEA.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/__pycache__/process_HEA.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/__pycache__/training.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/__pycache__/training.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__init__.py -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/MLP.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/MLP.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/__init__.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/__init__.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/cgcnn.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/cgcnn.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/cgcnn_nmr.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/cgcnn_nmr.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/cgcnn_test.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/cgcnn_test.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/cnnet.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/cnnet.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/descriptor_nn.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/descriptor_nn.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/gcn.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/gcn.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/megnet.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/megnet.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/mpnn.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/mpnn.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/schnet.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/schnet.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/test_cgcnn2.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/test_cgcnn2.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/test_dosgnn.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/test_dosgnn.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/test_forces.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/test_forces.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/test_matgnn.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/test_matgnn.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/test_misc.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/test_misc.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/testing.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/testing.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/__pycache__/utils.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/__pycache__/utils.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/models/cgcnn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/cgcnn.py -------------------------------------------------------------------------------- /matdeeplearn/models/descriptor_nn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/descriptor_nn.py -------------------------------------------------------------------------------- /matdeeplearn/models/gcn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/gcn.py -------------------------------------------------------------------------------- /matdeeplearn/models/megnet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/megnet.py -------------------------------------------------------------------------------- /matdeeplearn/models/mpnn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/mpnn.py -------------------------------------------------------------------------------- /matdeeplearn/models/schnet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/schnet.py -------------------------------------------------------------------------------- /matdeeplearn/models/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/models/utils.py -------------------------------------------------------------------------------- /matdeeplearn/process/__init__.py: -------------------------------------------------------------------------------- 1 | from .process import * 2 | -------------------------------------------------------------------------------- /matdeeplearn/process/__pycache__/__init__.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/process/__pycache__/__init__.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/process/__pycache__/process.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/process/__pycache__/process.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/process/dictionary_blank.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/process/dictionary_blank.json -------------------------------------------------------------------------------- /matdeeplearn/process/dictionary_default.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/process/dictionary_default.json -------------------------------------------------------------------------------- /matdeeplearn/process/process.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/process/process.py -------------------------------------------------------------------------------- /matdeeplearn/training/__init__.py: -------------------------------------------------------------------------------- 1 | from .training import * 2 | -------------------------------------------------------------------------------- /matdeeplearn/training/__pycache__/__init__.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/training/__pycache__/__init__.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/training/__pycache__/training.cpython-37.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/training/__pycache__/training.cpython-37.pyc -------------------------------------------------------------------------------- /matdeeplearn/training/training.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/matdeeplearn/training/training.py -------------------------------------------------------------------------------- /old/MatDeepLearn_v0.1.tar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/old/MatDeepLearn_v0.1.tar -------------------------------------------------------------------------------- /old/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/old/README.md -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Fung-Lab/MatDeepLearn/HEAD/requirements.txt --------------------------------------------------------------------------------