A Python package build to analyze powder XRD (and XRD) data. The only known open-source Github project with a Rietveld refinement method in development.

DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement

[OPEN Survey] A collection of papers on XRD-based crystal structure identification and analysis.

GSAS-II Tutorial web pages & tutorial data

Scripts to convert data between some X-ray diffraction and Rietvield refinement file formats.

Reel1.0 is a visualization tool for powder diffraction data and refinement results, intended for in-situ, operando, or similar larges datasets.

Automated XRD phase identification and Rietveld refinement — a dara tree search explores phase combinations and BGMN-refines each one, no manual peak matching. Ranked solutions with interactive Plotly charts, phase-weight tables, exportable refinement files, and an MCP server for headless AI-agent control.

scripts to parse and manipulate MAUD project.par files

A comprehensive framework of AIMD simulations and Rietveld refinement data explaining the 3.2-fold enhancement of CO2 adsorption in humid Cs-RHO zeolites.

Develop algorithms to simulate diffraction patterns and rietveld refinement for analysis crystalline phases.

A python script for the batch conversion of profex .str files to TOPAS format .str files