├── .flake8 ├── .gitignore ├── .pre-commit-config.yaml ├── AUTHORS.rst ├── CONTRIBUTING.rst ├── LICENSE ├── MANIFEST.in ├── README.md ├── pyproject.toml ├── requirements-dev.txt ├── requirements.txt ├── setup.cfg ├── setup.py ├── versioneer.py └── xca ├── __init__.py ├── _version.py ├── data_synthesis ├── __init__.py ├── builder.py └── cctbx.py ├── examples ├── __init__.py └── arxiv200800283 │ ├── ADTA_training.json │ ├── BaTiO_training.json │ ├── NiCoAl_training.json │ ├── __init__.py │ ├── cifs-ADTA │ ├── 3_fold_inter_100120030098359_-143_2292_0_9837.cif │ ├── GEJVEW-I41-A-1(ultrafine).cif │ ├── GEJVEW-P21-C-1(ultrafine).cif │ ├── GEJVEW-P4N-529(ultrafine).cif │ └── GEJVEW-PBCN-190(ultrafine).cif │ ├── cifs-BaTiO │ ├── cubic.cif │ ├── ortho.cif │ ├── rhomb.cif │ └── tetra.cif │ ├── cifs-NiCoAl │ ├── Al-Cubic-229.cif │ ├── Co-Cubic-225.cif │ ├── Co-Hexagonal-186.cif │ ├── Co-Hexagonal-194.cif │ ├── Co0.6Ni3Al0.4-Cubic-221.cif │ ├── Co0.76Ni0.66Al0.58-Cubic-221.cif │ ├── Co0.76Ni0.66Al0.58-Tetragonal-123.cif │ ├── Co1.2Ni2.8-Cubic-225.cif │ ├── Co1.48Ni0.52-Hexagonal-194.cif │ ├── Co1.76Al0.24-Hexagonal-194.cif │ ├── Co20Al59-Monoclinic-8.cif │ ├── Co2Al5-Hexagonal-194.cif │ ├── Co2Al9-Monoclinic-14.cif │ ├── Co2Ni1Al9-Orthorhombic-71.cif │ ├── Co4Al13-Orthorhombic-31.cif │ ├── Co50.1Al148.2-Orthorhombic-62.cif │ ├── Co5Ni3Al18-Monoclinic-12.cif │ ├── Co62Ni62Al336-Orthorhombic-62.cif │ ├── Co7.0Ni0.96Al24.2-Monoclinic-12.cif │ ├── CoAl-Cubic-221.cif │ ├── CoNi-Cubic-225.cif │ ├── Ni-Cubic-225.cif │ ├── Ni-Hexagonal-194.cif │ ├── Ni2Al3-Trigonal-164.cif │ ├── Ni3Al-Cubic-221.cif │ ├── Ni3Al-Tetragonal-123.cif │ ├── Ni3Al4-Cubic-96.cif │ ├── Ni5Al3-Orthorhombic-65.cif │ ├── NiAl-Cubic-221.cif │ ├── NiAl-Tetragonal-139.cif │ └── NiAl3-Orthorhombic-62.cif │ ├── example_synthesis.py │ ├── example_training.py │ └── simple_example.py └── ml ├── __init__.py ├── tf ├── __init__.py ├── cnn.py ├── data_proc.py ├── utils.py └── vae.py └── torch └── __init__.py 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