The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereographic projection, and so on.

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

Qt6 PySide6 based GUI for the HEXRD library.

LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.

MATLAB Code to Simulate Basic XRD Patterns

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

Iterative Projection Algorithms for protein crystallography

A genetic algorithm for powder refinement focused on matching peak positions and unit cell parameters.

Bruker's TOPAS X-ray diffraction calculations parser

Peak Area Detection Network for Directly Learning Phase Regions from Raw X-ray Diffraction Patterns.

Forward simulation model scripts for laboratory X-ray diffraction contrast tomography (LabDCT)

Learning neural representations for X-ray ptychography reconstruction with unknown probes

X-Ray Reflectivity Simulator

sloth: slowly evolving utilities for x-ray spectroscopists

Python and MATLAB versions of a simple module to generate 3D reciprocal space maps.

An AI to predict critical events (cracks, fatigue) in a strained polycrystal from high-energy x-ray diffraction microscopy (HEDM) data, trained on simulated diffraction from crystal plasticity finite element (CPFE) simulations.

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

X-Ray Calc 3 is a modern revised and improved version of software for computer simulation and LFPSO curve fitting of X-ray reflectivity (XRR).

MR-BCDI: Differentiable multi-reflection Bragg coherent diffraction imaging for lattice distortion fields in crystals

Generate realistic powder diffraction patterns from CIFs