c-bone/jarvis-XRD-clean

Dataset Card for Jarvis-DFT XRD (hyperparameter search)

JARVIS-DFT crystal structures paired with up to 20 of their most intense simulated XRD peaks, split for hyperparameter search.

Dataset Details

• Curated by: Bone et al. (University College London)
• Source data: JARVIS-DFT 3D
• 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
Database	Source database
Material ID	Material identifier in the source database
Reduced Formula	Reduced chemical formula
CIF	Crystal structure in CrystaLLM-π augmented CIF format
Condition Vector	Up to 20 of the most intense XRD peaks (CuKα), stored as 2θ positions followed by intensities, min-max normalised and padded with -100

Split	Rows
train	60,781
validation	7,598
test	7,598

Dataset Creation

The structures come from JARVIS-DFT 3D, accessed in January 2025. XRD patterns were calculated with pymatgen's XRDCalculator at the CuKα wavelength. The dataset uses a random 80:10:10 train:validation:test 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{choudhary2020jarvis,
      title={The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design},
      author={Choudhary, Kamal and Garrity, Kevin F. and Reid, Andrew C. E. and DeCost, Brian and Biacchi, Adam J. and Hight Walker, Angela R. and Trautt, Zachary and Hattrick-Simpers, Jason and Kusne, A. Gilad and Centrone, Andrea and Davydov, Albert and Jiang, Jie and Pachter, Ruth and Cheon, Gowoon and Reed, Evan and Agrawal, Ankit and Qian, Xiaofeng and Sharma, Vinit and Zhuang, Houlong and Kalinin, Sergei V. and Sumpter, Bobby G. and Pilania, Ghanshyam and Acar, Pinar and Mandal, Subhasish and Haule, Kristjan and Vanderbilt, David and Rabe, Karin and Tavazza, Francesca},
      journal={npj Computational Materials},
      volume={6},
      number={1},
      pages={173},
      year={2020},
      doi={10.1038/s41524-020-00440-1},
}