The Official Implementation of An Integrated Software-Hardware Smart Structure Identification System in Powder X-ray Diffraction
Video | Benchmarks | MRS Orial, Seattle USA | Paper
Our system revolutionizes PXRD-based crystal identification with high-fidelity data synthesis and the state-of-the-art XQueryer model. Seamlessly integrating with diffractometers, it enables precise, AI-driven material discovery and extends to broader chemical applications.
- Source Code: Available in the ./src directory.
- Pretrained Model: Hosted on Hugging Face.
- Dataset: OneDrive
- Benchmarks: Access the benchmark code at repo XqueryerBench.
- Simulation Code: Available in the ./sim directory.
- Training/Val/Testing: model_tutorial
- Simulation: sim_tutorial
- High-throughput simulation: HTsim_tutorial
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.