Datasets:

colabfit
/

MP-20-polymorph-split

license: cc-by-4.0
configs:
  - config_name: default
    data_files:
      - split: train
        path: train.parquet
      - split: val
        path: val.parquet
      - split: test
        path: test.parquet
pretty_name: MP-20 Polymorph Split

Dataset Name

MP-20-polymorph-split

Citation

Please cite Martirossyan et al. (https://arxiv.org/abs/2509.12178) if your work utilizes this dataset.

Description

A new split of the MP-20 dataset which contains 45,229 structures of varying composition and structure, within which there are only 37,217 unique reduced compositions. The new split ensures that polymorph pairs are grouped within the training, validation, or test sets, and that the N-arity of the split distributions match that of their combined one. The following dataset split has been cultivated from the MP-20 dataset (Jain et al., 2013; doi: 10.1063/1.4812323).

License

CC-BY-4.0

The original MP-20 dataset was published under the Creative Commons Attribution 4.0 International License by:
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder and Kristin A. Persson