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This dataset contains precomputed results used internally by the Python package xtalmet. The xtalmet library offers a variety of distance functions for comparing crystal structures, as well as evaluation metrics for crystal generative models based on these distances. Below are the descriptions for each directory.

  • mp20
    • model: Samples generated from various generative models.
    • train: Embeddings of samples in the training split of the MP20 dataset.
  • phase-diagram: A phase diagram constructed from all entries in the Materials Project. For a guide on how to use xtalmet, please visit the GitHub repository and the docs.
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