├── .coveragerc ├── .gitattributes ├── .github ├── release.yml └── workflows │ ├── changelog.yml │ ├── ci.yml │ ├── codeql-analysis.yml │ └── draft-pdf.yml ├── .gitignore ├── .isort.cfg ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── AUTHORS.md ├── CHANGELOG.md ├── CONTRIBUTING.md ├── Dockerfile ├── LICENSE.txt ├── README.md ├── configs └── .gitignore ├── data ├── .gitignore ├── external │ ├── .gitignore │ ├── V2NiSe4.cif │ └── Zn2B2PbO6.cif ├── interim │ ├── .gitignore │ ├── V2NiSe4.csv │ └── Zn2B2PbO6.csv ├── preprocessed │ ├── .gitignore │ └── examples │ │ ├── V4Ni2Se8,volume=243,uid=8b92.png │ │ └── Zn8B8Pb4O24,volume=623,uid=b62a.png └── raw │ └── .gitignore ├── docs ├── Makefile ├── _static │ ├── .gitignore │ ├── favicon-32x32.png │ └── favicon.ico ├── authors.md ├── changelog.md ├── conf.py ├── contributing.md ├── examples.md ├── index.md ├── license.md ├── logo.png ├── notebooks │ ├── 1.0-xtal2png-tutorial.nblink │ ├── 2.0-materials-project-feature-ranges.nblink │ ├── 2.0.1-materials-project-feature-ranges-conventional.nblink │ ├── 2.1-xtal2png-cnn-classification.nblink │ ├── 2.2-xgboost-matbench-benchmark.nblink │ ├── 3.0-denoising-diffusion.nblink │ └── 3.1-imagen-pytorch.nblink ├── readme.md ├── requirements.txt └── scripts │ ├── denoising_diffusion_pytorch_example.md │ ├── denoising_diffusion_pytorch_pretrained_sample.md │ └── imagen_pytorch_example.md ├── environment.yml ├── equations.nb ├── models └── .gitignore ├── notebooks ├── 1.0-xtal2png-tutorial.ipynb ├── 2.0-materials-project-feature-ranges.ipynb ├── 2.0.1-materials-project-feature-ranges-conventional.ipynb ├── 2.1-xtal2png-cnn-classification.ipynb ├── 2.1.1-xtal2png-cnn-regression.ipynb ├── 2.2-xgboost-matbench-benchmark.ipynb ├── 3.0-denoising-diffusion.ipynb ├── 3.1-imagen-pytorch.ipynb ├── 3.1.1-imagen-pytorch-100-epochs.ipynb ├── README.md ├── data │ └── preprocessed │ │ ├── V4Ni2Se8,volume=243,uid=0674.png │ │ └── Zn8B8Pb4O24,volume=623,uid=9376.png ├── pillow_grayscale_example.ipynb └── template.ipynb ├── pyproject.toml ├── references └── .gitignore ├── reports ├── figures │ ├── .gitignore │ ├── Zn8B8Pb4O24,volume=623,uid=bc2d.png │ ├── Zn8B8Pb4O24,volume=623,uid=bc2d_upsampled.png │ ├── a_hist.html │ ├── example-and-legend.png │ ├── lattice_a_conventional.png │ ├── lattice_a_matplotlibified.png │ ├── lattice_a_plotly_default.png │ ├── legend.png │ ├── mp-time-split-train-fold-0-forced-equimolar.png │ ├── original-decoded.png │ ├── xtal2png-docs-qr-code.png │ └── xtal2png-imagen-pytorch-epoch=1999-6x5.png ├── paper.bib ├── paper.md └── parameters-notes.txt ├── requirements.txt ├── scripts ├── denoising_diffusion_pytorch_example.py ├── denoising_diffusion_pytorch_pretrained_sample.py ├── imagen_pytorch_example.py ├── run_grayskull.py └── train_model.py ├── setup.cfg ├── setup.py ├── src └── xtal2png │ ├── __init__.py │ ├── cli.py │ ├── core.py │ └── utils │ ├── HKUST-1.cif │ ├── README.md │ ├── V2NiSe4.cif │ ├── Zn2B2PbO6.cif │ ├── 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