metadata
configs:
- config_name: default
data_files:
- split: train
path: train.parquet
- split: val
path: val.parquet
- split: test
path: test.parquet
license: cc-by-4.0
tags:
- generative modeling
- materials discovery
- DFT
pretty_name: Alex-MP-20-polymorph-split
Dataset Name
Alex-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 for performing crystal structure prediction on the Alex-MP-20 dataset (https://github.com/microsoft/mattergen/tree/main/data-release/alex-mp) which contains structures from MP-20 (Jain 2013, doi: 10.1063/1.4812323) and Alexandria (Schmidt 2022, doi: 10.24435/materialscloud:m7-50).
This dataset ensures that structures of the same composition remain together in the same split.
Contents:
train: 405,073 structures
test: 135,116 structures
val: 135,015 structures
License
CC-BY-4.0