Datasets:
DOI:
License:
| license: apache-2.0 | |
| # Experimental pXRD Dataset | |
| This repository open-sources **labeled experimental powder X-ray diffraction (pXRD) data**, comprising a **subset of the [opXRD](https://zenodo.org/records/14254270) 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]((https://zenodo.org/records/14254270)) releases** or the **[RRUFF](https://www.rruff.net/) database**. | |
| --- | |
| ## Usage and Citation | |
| If you use this dataset in your research, **please cite following paper**: | |
| ```bibtex | |
| @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} | |
| } | |
| ``` |