c-bone/mp-20-1k_final

Dataset Card for MP-20 Density 1K

1,000 MP-20 crystal structures labelled with density, used in the fine-tuning tutorial.

Dataset Details

• Curated by: Bone et al. (University College London)
• Source data: MP-20 (Materials Project)
• Used to train: c-bone/MP-20-Density
• 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
Material ID	Material identifier in the source database
Reduced Formula	Reduced chemical formula
Density (g/cm^3)	Density (g/cm³)
CIF	Crystal structure in CrystaLLM-π augmented CIF format
norm_Density (g/cm^3)	Min-max normalised density, with bounds from the full dataset

Split	Rows
train	800
validation	200

Dataset Creation

The structures were sampled from the MP-20 training split to give a roughly uniform density distribution. Density was calculated with pymatgen's Structure.density. The dataset uses a random 80:20 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},
}

@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},
}