c-bone/mpdb-slme-full

Dataset Card for MP SLME (full)

Materials Project crystal structures labelled with SLME, all in the training split.

Dataset Details

• Curated by: Bone et al. (University College London)
• Source data: Walker and Butler, from Woods-Robinson et al. and Kim et al., with structures from the Materials Project
• Used to train: c-bone/CrystaLLM-pi_SLME
• 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
SLME	Spectroscopic limited maximum efficiency (%)
norm_SLME	Min-max normalised SLME, with bounds from the full dataset

Split	Rows
train	5,346

Dataset Creation

SLME values come from Walker and Butler's dataset, which takes the materials shared by the Woods-Robinson et al. and Kim et al. datasets. CIFs were obtained from the associated Materials Project IDs. All structures are assigned to the training 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{walker2026carbon,
      title={The carbon cost of materials discovery: Can machine learning really accelerate the discovery of new photovoltaics?},
      author={Walker, Matthew and Butler, Keith T.},
      journal={Materials Horizons},
      volume={13},
      number={4},
      pages={1993--2004},
      year={2026},
      doi={10.1039/d5mh01404b},
}

@article{woodsrobinson2023transparent,
      title={Designing transparent conductors using forbidden optical transitions},
      author={Woods-Robinson, Rachel and Xiong, Yihuang and Shen, Jimmy-Xuan and Winner, Nicholas and Horton, Matthew K. and Asta, Mark and Ganose, Alex M. and Hautier, Geoffroy and Persson, Kristin A.},
      journal={Matter},
      volume={6},
      number={9},
      pages={3021--3039},
      year={2023},
      doi={10.1016/j.matt.2023.06.043},
}

@article{kim2020bandgap,
      title={A band-gap database for semiconducting inorganic materials calculated with hybrid functional},
      author={Kim, Sangtae and Lee, Miso and Hong, Changho and Yoon, Youngchae and An, Hyungmin and Lee, Dongheon and Jeong, Wonseok and Yoo, Dongsun and Kang, Youngho and Youn, Yong and Han, Seungwu},
      journal={Scientific Data},
      volume={7},
      pages={387},
      year={2020},
      doi={10.1038/s41597-020-00723-8},
}

@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},
}