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For any inquiries or assistance, feel free to contact Mr. CAO Bin at: 📧 Email: bcao686@connect.hkust-gz.edu.cn Cao Bin is a PhD candidate at the Hong Kong University of Science and Technology (Guangzhou), under the supervision of Professor Zhang Tong-Yi. His research focuses on AI for science, especially intelligent crystal-structure analysis and discovery. Learn more about his work on his homepage. |
AI XRD Analyzer : WPEM
- XRED — X-ray Phase Identification Public Experimental Dataset (XRED)
- SimXRD-4M — X-ray Symmetry Identification Database & Benchmark | ICLR
- CPICANN — Crystallographic Phase Identifier with Convolutional Self-Attention Neural Network (CPICANN) | IUCrJ
- Bgolearn — Bayesian Global Optimization Package for Site Optimization in XRD Refinement | M&D
- XQueryer — AI-driven Advanced PXRD Identification Platform | Natl. Sci. Rev.
- AngleCalculator — Calculates the angle between two vectors given lattice constants (a, b, c) and lattice angles (α, β, γ).
- exQE — Assistive tools for DFT calculation, modeling, and data processing in Quantum Espresso.
About WPEM
WPEM is dedicated to unraveling intricate crystal structures and resolving heavily overlapping Bragg peaks in mixed X-rays and polycrystalline powder diffraction.
Our contributions include:
- Precise detection of subtle structural differences (e.g., α phase vs. α′ phase in Ti-Ni alloys)
- Differentiation of amorphous vs. crystalline contributions in polybutene
- Investigation of complex solid solution structures
- Computation of scattering information in organized processes
We welcome collaborations and provide support in X-ray diffraction pattern refinement.
For inquiries, please contact: bcao686@connect.hkust-gz.edu.cn (Dr. Bin Cao)
Development of WPEM started in 2020, with a strong commitment to precision and open science. All code will be made openly available upon the final publication of our work.
