rietveld-refinement

Small, readable, cubic-first powder XRD refinement core in Python.

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

AI/ML enabled data driven autonomous phase ID & Rietveld refinement GUI. Allows independent batch processing, comprehensive tabulation and analysis, unknown crystal structure solutions, journal style figures, among its many features. Supports many input file formats. Also can render analysis of OUT files from FulProf/GSAS etc.

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.

GSAS-II powder-XRD Rietveld refinement for AI agents: 4 skills (single-phase, multiphase QPA, publication plotting, automated workflow) + an MCP server exposing 19 GSAS-II tools. Refinement / phase judgement / plotting are strictly separated; every reported number carries covariance esd and file hashes.

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.

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.

Python toolkit for X-ray diffraction analysis of ceramics: plotting with hkl labels, peak finding, indexing, lattice refinement, phase identification and Rietveld refinement through GSAS-II

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

Publication-quality Rietveld plots from GSAS-II CSV exports. A Jupyter notebook that turns a whole folder of refinements into two-panel figures with reflection ticks and residuals, as 600 dpi PNG and vector PDF.

Open-source Python GUI for automated powder XRD Rietveld refinement using GSAS-II, featuring COD structure search, CIF import, iterative fitting, crystallographic analysis, and OriginPro export. Developed by Md Faiyaz Jamil.

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