xrd
DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement
A Rust XRD pattern parser with Python and Node.js bindings
Small, readable, cubic-first powder XRD refinement core in Python.
Calculate powder XRD patterns based on XRDCalculator in pymatgen, but using Rust for certain parts, making it about > 10x faster.
Deep Learning toolkit for Materials Science. Predict properties (CGCNN, MEGNet, M3GNet), discover new materials (GNoME-inspired), simulate XRD, and serve via GraphQL API.
[WPEM / PyWPEM] AI-Driven Structure Refinement of X-ray Diffraction
[ICLR 2025] SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystalline Symmetry Classification Benchmark
