caobin/opxrd_hkust_expdata

Experimental pXRD Dataset

This repository open-sources labeled experimental powder X-ray diffraction (pXRD) data, comprising a subset of the opXRD database, with experimental data contributed by HKUST (Guangzhou).

The dataset is designed for materials informatics, phase identification, and AI-driven XRD analysis, and is made available for research and educational purposes.

Dataset Composition

The repository contains a total of 1,277 experimental pXRD patterns, including:

• 261 selected, labeled experimental opXRD samples (from 499 HKUST-B dataset from opXRD)

• Additional experimental pXRD patterns retrieved from the scientific literature

Data Processing

All diffraction patterns have been preprocessed to ensure data quality, including:

• Only low-noise diffraction patterns with well-resolved and narrow peaks were retained.
• Batch background fitting and subtraction were applied using simple linear interpolation to reduce baseline effects.

Notes on Data Reliability

This dataset is fully open for research use; however, it is not a peer-reviewed publication. Owing to experimental variability and inherent limitations in data labeling, the absolute ground-truth accuracy of all samples cannot be strictly guaranteed.

For benchmarking, validation, or standardized testing, we more recommend using manually curated datasets, such as the standard opXRD releases or the RRUFF database.

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Usage and Citation

If you use this dataset in your research, please cite following paper:

@misc{caobin_2025,
    author       = { caobin },
    title        = { opxrd_hkust_expdata (Revision 6f79fe4) },
    year         = 2025,
    url          = { https://huggingface.co/datasets/caobin/opxrd_hkust_expdata },
    doi          = { 10.57967/hf/7265 },
    publisher    = { Hugging Face }
}

@article{cao2025xqueryer,
  title={XQueryer: an intelligent crystal structure identifier for powder X-ray diffraction},
  author={Cao, Bin and Zheng, Zinan and Liu, Yang and Zhang, Longhan and Wong, Lawrence WY and Weng, Lu-Tao and Li, Jia and Li, Haoxiang and Zhang, Tong-Yi},
  journal={National Science Review},
  volume={12},
  number={12},
  pages={nwaf421},
  year={2025},
  publisher={Oxford University Press}
}

@article{hollarek2025opxrd,
  title={opXRD: Open Experimental Powder X-Ray Diffraction Database},
  author={Hollarek, Daniel and Schopmans, Henrik and {\"O}streicher, Jona and Teufel, Jonas and Cao, Bin and Alwen, Adie and Schweidler, Simon and Singh, Mriganka and Kodalle, Tim and Hu, Hanlin and others},
  journal={Advanced Intelligent Discovery},
  pages={202500044},
  year={2025},
  publisher={Wiley Online Library}
}