c-bone/mpdb-2prop_clean

Dataset Card for MP Bandgap

Materials Project crystal structures labelled with PBE band gap and energy above the hull.

Dataset Details

• Curated by: Bone et al. (University College London)
• Source data: Materials Project
• Used to train: c-bone/CrystaLLM-pi_bandgap
• 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
Database	Source database
Reduced Formula	Reduced chemical formula
CIF	Crystal structure in CrystaLLM-π augmented CIF format
Bandgap (eV)	PBE band gap (eV)
Energy Above Hull (eV)	PBE energy above the convex hull (eV/atom)
norm_Bandgap (eV)	Power-log normalised band gap, with bounds from the full dataset
norm_Energy Above Hull (eV)	Power-log normalised energy above the hull, with bounds from the full dataset

Split	Rows
train	47,949
validation	5,328

Dataset Creation

The Materials Project API was queried in April 2025. Band gaps and energies above the hull were retrieved directly from the API, and entries with missing or negative band-gap values were removed. The dataset uses a random 90:10 train:validation split.

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},
}