• XRED: X-ray phase Identification public Experimental Dataset (XRed)
• SimXRD-4M: X-ray symmetry Identification database and benchmark | ArXiv
• CPICANN: Crystallographic Phase Identifier of Convolutional self-Attention Neural Network (CPICANN) | IUCrJ
• Bgolearn: A Bayesian global optimization package for site optimization in XRD refinement | M&D
• XQueryer AI-driven Advanced PXRD identification platform

• AngleCalculator: This application calculates the angle between two vectors using the given components V1 and V2, and lattice constants a, b, c, and lattice angles alpha, beta, gamma.
• exQE: Assistive tools for DFT calculation, modeling, and data processing in Quantum Espresso.

To benchmark advanced models and further their development, we are launching a Kaggle competition for space group classification. Participants are invited to upload their predictions based on the testNOtgt data using the trained models. Submit your results on the Leaderboard.

For more detailed information, please visit the Kaggle competition page.

WPEM specializes in elucidating intricate crystal structures and untangling heavily overlapping Bragg peaks in mixed X-rays and polycrystalline powder diffraction. Our endeavors have yielded noteworthy research outcomes, including the precise detection of subtle structural differences, such as the α phase and α' phase of Ti-Ni alloy, the differentiation of amorphous and crystalline contributions in Polybutene, the investigation of complex solid solution structures, and the computation of scattering information within organized processes.

We are open to engage in extensive collaborations and offer support in X-ray diffraction pattern refinement. For inquiries or assistance, please don't hesitate to contact us at [email protected] (Dr. CAO Bin).

Our development journey commenced in 2020, driven by a commitment to patience and perfection in our work. Upon the publication of our final paper, we plan to freely share all our code promptly.