curve fitting (peak fitting) software

Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials

library for reading files with x-y data from powder diffraction, spectroscopy, or other experimental methods

A cross-platform, open-source library for the analysis of X-ray diffraction data.

Qt6 PySide6 based GUI for the HEXRD library.

Set of scripts for working with Topas

Scripts for building GSAS-II conda packages & binaries and dist location for downloading binaries

PDIndexer is a powder X-ray / neutron diffraction analysis tool: it displays diffraction profiles, overlays the calculated diffraction lines of known crystals, fits peaks to refine lattice constants, and estimates pressure from the equations of state of standard materials.

A versatile and interactive package for solving crystal structures from powder diffraction data

Accelerated molecular crystal structure determination from powder diffraction data

Powder X-ray diffraction Rietveld refinement using FullProf.

IPAnalyzer converts Debye-Scherrer ring images from imaging plates and flat-panel detectors into 1D diffraction profiles, calibrates the measurement geometry, and works with PDIndexer.

R package: wrapper for the C++ library `xylib`

GSAS-II Tutorial web pages & tutorial data

Online calculator of partial radial distribution function (PRDF), global RDF, and XRD/ND patterns for crystal structures.

Tools for XRD and CMWP analysis

A program for plotting powder diffraction patterns and background subtraction

Calculate XRD patterns based on XRDCalculator in pymatgen, but using Rust for certain parts, making it about > 10x faster.

Generic ML prediction of lattice parameters for PXRD

Python library for XrdPatterns including file import, file export and postprocessing functionalities