X Ray Diffraction Python Packages

ad-hoc-diffractometer

Multi-circle diffractometer geometry and related calculations

cristma

CrIStMa — Crystallographic Infrastructure for Structures and Materials. Beta · Python 3.11+ · NumPy-only scientific library.

xrdkit

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

easyxrd

Home of easyXRD: An open-source python package to make XRD analysis easy.

liquiddiffract

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

pysimxrd

[ICLR 2025] SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystalline Symmetry Classification Benchmark

blxo

A package for calculating some bent Laue monochromator properties for synchrotron x-ray source..

orgui

Analyze surface X-ray diffraction (CTR, HESXRD) data from large 2D detectors

rodhypix

Python reader for .rodhypix image frames from Rigaku Oxford Diffraction diffractometers

tiepy-xfel

Solutions to the Transport-of-Intensity Equation (Speckle-Tracking, Paganin Algorithm etc.,)