├── .gitattributes ├── LICENSE ├── README.md ├── docs ├── Makefile ├── _build │ ├── doctrees │ │ ├── environment.pickle │ │ ├── index.doctree │ │ ├── modules.doctree │ │ ├── pyxtal_ml.datasets.collection.doctree │ │ ├── pyxtal_ml.datasets.doctree │ │ ├── pyxtal_ml.descriptors.ADF.doctree │ │ ├── pyxtal_ml.descriptors.DDF.doctree │ │ ├── pyxtal_ml.descriptors.RDF.doctree │ │ ├── pyxtal_ml.descriptors.charge.doctree │ │ ├── pyxtal_ml.descriptors.chem.doctree │ │ ├── pyxtal_ml.descriptors.descriptors.doctree │ │ ├── pyxtal_ml.descriptors.doctree │ │ ├── pyxtal_ml.descriptors.prdf.doctree │ │ ├── pyxtal_ml.descriptors.voronoi_descriptors.doctree │ │ ├── pyxtal_ml.doctree │ │ ├── pyxtal_ml.ml.dl_pytorch.doctree │ │ ├── pyxtal_ml.ml.doctree │ │ ├── pyxtal_ml.ml.ml_sklearn.doctree │ │ ├── pyxtal_ml.ml.store_sklearn_params.doctree │ │ ├── pyxtal_ml.run.doctree │ │ └── pyxtal_ml.run_torch.doctree │ └── html │ │ ├── .buildinfo │ │ ├── _modules │ │ ├── index.html │ │ └── pyxtal_ml │ │ │ ├── datasets │ │ │ └── collection.html │ │ │ └── descriptors │ │ │ ├── charge.html │ │ │ ├── chem.html │ │ │ ├── prdf.html │ │ │ └── voronoi_descriptors.html │ │ ├── _sources │ │ ├── index.rst.txt │ │ ├── modules.rst.txt │ │ ├── pyxtal_ml.datasets.collection.rst.txt │ │ ├── pyxtal_ml.datasets.rst.txt │ │ ├── pyxtal_ml.descriptors.ADF.rst.txt │ │ ├── pyxtal_ml.descriptors.DDF.rst.txt │ │ ├── pyxtal_ml.descriptors.RDF.rst.txt │ │ ├── pyxtal_ml.descriptors.charge.rst.txt │ │ ├── pyxtal_ml.descriptors.chem.rst.txt │ │ ├── pyxtal_ml.descriptors.descriptors.rst.txt │ │ ├── pyxtal_ml.descriptors.prdf.rst.txt │ │ ├── pyxtal_ml.descriptors.rst.txt │ │ ├── pyxtal_ml.descriptors.voronoi_descriptors.rst.txt │ │ ├── pyxtal_ml.ml.dl_pytorch.rst.txt │ │ ├── pyxtal_ml.ml.ml_sklearn.rst.txt │ │ ├── pyxtal_ml.ml.rst.txt │ │ ├── pyxtal_ml.ml.store_sklearn_params.rst.txt │ │ ├── pyxtal_ml.rst.txt │ │ ├── pyxtal_ml.run.rst.txt │ │ └── pyxtal_ml.run_torch.rst.txt │ │ ├── _static │ │ ├── ajax-loader.gif │ │ ├── basic.css │ │ ├── classic.css │ │ ├── comment-bright.png │ │ ├── comment-close.png │ │ ├── comment.png │ │ ├── doctools.js │ │ ├── documentation_options.js │ │ ├── down-pressed.png │ │ ├── down.png │ │ ├── file.png │ │ ├── jquery-3.2.1.js │ │ ├── jquery.js │ │ ├── minus.png │ │ ├── plus.png │ │ ├── pygments.css │ │ ├── searchtools.js │ │ ├── sidebar.js │ │ ├── underscore-1.3.1.js │ │ ├── underscore.js │ │ ├── up-pressed.png │ │ ├── up.png │ │ └── websupport.js │ │ ├── genindex.html │ │ ├── index.html │ │ ├── modules.html │ │ ├── objects.inv │ │ ├── py-modindex.html │ │ ├── pyxtal_ml.datasets.collection.html │ │ ├── pyxtal_ml.datasets.html │ │ ├── pyxtal_ml.descriptors.ADF.html │ │ ├── pyxtal_ml.descriptors.DDF.html │ │ ├── pyxtal_ml.descriptors.RDF.html │ │ ├── pyxtal_ml.descriptors.charge.html │ │ ├── pyxtal_ml.descriptors.chem.html │ │ ├── pyxtal_ml.descriptors.descriptors.html │ │ ├── pyxtal_ml.descriptors.html │ │ ├── pyxtal_ml.descriptors.prdf.html │ │ ├── pyxtal_ml.descriptors.voronoi_descriptors.html │ │ ├── pyxtal_ml.html │ │ ├── pyxtal_ml.ml.dl_pytorch.html │ │ ├── pyxtal_ml.ml.html │ │ ├── pyxtal_ml.ml.ml_sklearn.html │ │ ├── pyxtal_ml.ml.store_sklearn_params.html │ │ ├── pyxtal_ml.run.html │ │ ├── pyxtal_ml.run_torch.html │ │ ├── search.html │ │ └── searchindex.js ├── conf.py ├── default_params.yaml ├── index.rst ├── make.bat ├── modules.rst ├── pyxtal_ml.datasets.collection.rst ├── pyxtal_ml.datasets.rst ├── pyxtal_ml.descriptors.ADF.rst ├── pyxtal_ml.descriptors.DDF.rst ├── pyxtal_ml.descriptors.RDF.rst ├── pyxtal_ml.descriptors.charge.rst ├── pyxtal_ml.descriptors.chem.rst ├── pyxtal_ml.descriptors.descriptors.rst ├── pyxtal_ml.descriptors.prdf.rst ├── pyxtal_ml.descriptors.rst ├── pyxtal_ml.descriptors.voronoi_descriptors.rst ├── pyxtal_ml.ml.dl_pytorch.rst ├── pyxtal_ml.ml.ml_sklearn.rst ├── pyxtal_ml.ml.rst ├── pyxtal_ml.ml.store_sklearn_params.rst ├── pyxtal_ml.rst ├── pyxtal_ml.run.rst └── pyxtal_ml.run_torch.rst ├── main.py ├── pyxtal_ml ├── __init__.py ├── datasets │ ├── MP_flla_3938.json │ ├── __init__.py │ ├── collection.py │ ├── jarvis_25923.json │ ├── nonmetal_MP_8049.json │ └── scripts │ │ ├── MP_gap_set.py │ │ ├── README.MD │ │ └── jarvis_dft.py ├── descriptors │ ├── ADF.py │ ├── Element.py │ ├── Elements.json │ ├── POSCARs │ │ ├── POSCAR-As │ │ ├── POSCAR-FCC.vasp │ │ ├── POSCAR-HCP.vasp │ │ ├── POSCAR-NaCl │ │ └── gra.vasp │ ├── RDF.py │ ├── README.md │ ├── __init__.py │ ├── angular_momentum.py │ ├── bispectrum.py │ ├── bond_order_params.py │ ├── charge.py │ ├── chem.py │ ├── descriptors.py │ ├── element_charge.json │ ├── gaussian.py │ ├── power_spectrum.py │ ├── prdf.py │ ├── stats.py │ └── voronoi_descriptors.py ├── examples │ ├── example_01_mp.py │ ├── example_02_mp.py │ └── example_03_jarvis.py ├── ml │ ├── README.md │ ├── __init__.py │ ├── dl_pytorch.py │ ├── ml_sklearn.py │ ├── sklearn_params.yaml │ ├── store_sklearn_params.py │ └── torch_dataset.py ├── run.py └── test │ ├── 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