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… See the full description on the dataset page:
https://huggingface.co/datasets/masahiro-negishi/xtalmet.
