Datasets:

colabfit
/

perov-5_polymorph_split

configs:
  - config_name: default
    data_files:
      - split: train
        path: main/train.parquet
      - split: test
        path: main/test.parquet
      - split: val
        path: main/val.parquet
license: cc-by-4.0
tags:
  - generative modeling
  - materials discovery
  - DFT
pretty_name: Perov-5 Polymorph Split

Dataset Name

Perov-5 Polymorph Split

Description

A new split of the perov-5 dataset which contains 18,928 perovskite structures within which there are only 9,646 unique compositions (9,282 compositions show up twice in the dataset, while 364 compositions show up once). The new splits ensure that polymorph pairs are grouped within the training, validation, and test sets.
The following dataset split has been cultivated from the perov-5 (Castelli 2011, doi: 10.1039/C1EE02717D; Castelli 2012, doi: 10.1039/C2EE22341D) dataset.

train.xyz: 11356 structures.
val.xyz: 3785 structures.
test.xyz: 3787 structures.

License

CC-BY-4.0