Datasets:

colabfit
/

MP-20-framework-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 Framework Split

Dataset Name

MP-20-framework-split

Citation

Please cite Martirossyan et al. (https://arxiv.org/abs/2610.40443) 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 3,183 unique structural frameworks. We define framework to be defined by the lattice shape and fractional coordinates only, and a unique framework is determined using the pymatgen StructureMatcher with default tolerances and using a comparator that ignores species. The new split ensures that structures are grouped by framework within the training, validation, or test sets. 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