The Official Implementation of XQueryer: An Intelligent Crystal Structure Identifier for Powder X-ray Diffraction

Our system revolutionizes PXRD-based crystal identification through high-fidelity data synthesis and the cutting-edge XQueryer model. Seamlessly integrated with diffractometers, it enables precise, AI-driven material discovery and extends its capabilities to broader chemical applications. XQueryer comprises 1.03 B parameters.

Overview

• Source Code: Available in the ./src directory.

• Dataset: OneDrive

• Benchmarks: Access the benchmark code at repo XqueryerBench.

• Simulation Code: Available in the ./sim directory.

• RRUFF–MP ID Matching: Available in the ./match directory.

Tutorials

• Training/Val/Testing: model_tutorial
• Simulation: sim_tutorial
• High-throughput simulation: HTsim_tutorial

About

Maintained by Bin Cao. Please feel free to open issues in the Github or contact Bin Cao (bcao686@connect.hkust-gz.edu.cn) in case of any problems/comments/suggestions in using the code.

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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.