c-bone/mp_20

Dataset Card for MP-20

MP-20 crystal structures without property labels.

Dataset Details

• Curated by: Bone et al. (University College London)
• Source data: MP-20 (Materials Project)
• Used to train: No released model
• Paper: Discovery and recovery of crystalline materials with property-conditioned transformers (arXiv:2511.21299)
• Repository: GitHub: CrystaLLM-pi
• License: CC BY 4.0, following the source data

Dataset Structure

Column	Description
Material ID	Material identifier in the source database
Reduced_Formula	Reduced chemical formula
CIF	Crystal structure in CrystaLLM-π augmented CIF format

Split	Rows
train	27,136
validation	9,047
test	9,046

Dataset Creation

The structures come from a subset of the Materials Project containing at most 20 atoms per unit cell. The dataset uses the 60:20:20 train:validation:test split of the MP-20 benchmark.

Citation

@misc{bone2025discoveryrecoverycrystallinematerials,
      title={Discovery and recovery of crystalline materials with property-conditioned transformers},
      author={Cyprien Bone and Matthew Walker and Bradley A. A. Martin and Kuangdai Leng and Luis M. Antunes and Ricardo Grau-Crespo and Amil Aligayev and Javier Dominguez and Keith T. Butler},
      year={2025},
      eprint={2511.21299},
      archivePrefix={arXiv},
      primaryClass={cond-mat.mtrl-sci},
      url={https://arxiv.org/abs/2511.21299},
}

@article{jain2013materialsproject,
      title={Commentary: The Materials Project: A materials genome approach to accelerating materials innovation},
      author={Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin A.},
      journal={APL Materials},
      volume={1},
      number={1},
      pages={011002},
      year={2013},
      doi={10.1063/1.4812323},
}

@misc{xie2021cdvae,
      title={Crystal Diffusion Variational Autoencoder for Periodic Material Generation},
      author={Xie, Tian and Fu, Xiang and Ganea, Octavian-Eugen and Barzilay, Regina and Jaakkola, Tommi},
      year={2021},
      eprint={2110.06197},
      archivePrefix={arXiv},
      doi={10.48550/arXiv.2110.06197},
}