xray-diffraction

Electron/X-ray ptychography and tomography/laminography

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.

PyXRD is a python implementation of the matrix algorithm for computer modeling of X-ray diffraction (XRD) patterns of disordered lamellar structures.

Tools for simulating x-ray diffraction. Detailed documentation is found at the below link.

XRay Estimation and Refinement Using Similarity (XERUS)

Tools for exploring reciprocal space

ImageD11 is a python code for identifying individual grains in spotty area detector X-ray diffraction images.

Image reconstruction from a diffraction pattern

Data processing for serial crystallography

This repository holds Python scripts used for day-to-day data analysis required by my graduate degree.

GSAS-II Tutorial web pages & tutorial data

X-ray scattering simulator based on 3D fourier transform to accurately capture effects from paracrystallinity and orientational disorder. Inputs are .xyz or .pdb files (usually snapshots from molecular dynamics)

Distribution of LaueTools Package for Laue pattern analysis

Normalising flows for Inverse Problems is a framework providing all means for data-driven solutions to inverse (imaging) problems.

Python 3 package for illustrating crystallography

BoolXRD is a freeware designed to plot 3D cubic cell structures of crystals depending on their X-Ray Diffraction (XRD) Crystallography data. The "hkl" values obtained from XRD are used to plot the reflecting planes within a cubic cell. In addition, various crystal structures (eg. SC, BCC, FCC) can be simulated and customized in BoolXRD.

Useful scripts for analyzing diffraction

Software for scanning Laue diffraction analysis

The Virtual Characterization Lab (VCL) bridges the gap by producing model-based characterization data that mimics experimental outputs for seamless comparative analysis.

A framework for scientific algorithms targeting X-ray scattering