Datasets:
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---
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
### Citation
Please cite [Martirossyan et al. (https://arxiv.org/abs/2509.12178)](https://arxiv.org/abs/2509.12178) if your work utilizes this dataset.
### 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.parquet: 11356 structures.
val.parquet: 3785 structures.
test.parquet: 3787 structures.
The 'supplemental' folder contain a map of material IDs from the original dataset at [https://github.com/txie-93/cdvae](
https://github.com/txie-93/cdvae).
### License
CC-BY-4.0 |