Datasets:

c-bone
/

mp_20_pxrd

language:
  - en
license: cc-by-4.0
size_categories:
  - 10K<n<100K
pretty_name: MP-20 XRD
dataset_info:
  features:
    - name: Material ID
      dtype: string
    - name: Reduced_Formula
      dtype: string
    - name: CIF
      dtype: string
    - name: Split
      dtype: string
    - name: Condition Vector
      dtype: string
  splits:
    - name: train
      num_bytes: 34575491
      num_examples: 27131
    - name: validation
      num_bytes: 11493520
      num_examples: 9046
    - name: test
      num_bytes: 11492684
      num_examples: 9045
  download_size: 17163093
  dataset_size: 57561695
configs:
  - config_name: default
    data_files:
      - split: train
        path: data/train-*
      - split: validation
        path: data/validation-*
      - split: test
        path: data/test-*
tags:
  - materials-science
  - crystallography
  - cif

Dataset Card for MP-20 XRD

MP-20 crystal structures paired with up to 20 of their most intense simulated XRD peaks.

Dataset Details

Curated by: Bone et al. (University College London)
Source data: MP-20 (Materials Project)
Used to train: c-bone/CrystaLLM-pi_mp_20_base
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`	Split name (train, val or test)
`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	27,131
validation	9,046
test	9,045

Dataset Creation

The structures come from a subset of the Materials Project containing at most 20 atoms per unit cell. XRD patterns were calculated with pymatgen's XRDCalculator at the CuKα wavelength. The dataset uses PXRDGen's 60:20:20 train:validation:test split, with CIFs longer than 1024 tokens removed.

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},
}

@article{li2025pxrdgen,
      title={Powder diffraction crystal structure determination using generative models},
      author={Li, Qi and Jiao, Rui and Wu, Liming and Zhu, Tiannian and Huang, Wenbing and Jin, Shifeng and Liu, Yang and Weng, Hongming and Chen, Xiaolong},
      journal={Nature Communications},
      volume={16},
      number={1},
      pages={7428},
      year={2025},
      doi={10.1038/s41467-025-62708-8},
}