xrd

AI-guided editable scientific figures with Codex and local Origin/OriginPro

MTEX is a free Matlab toolbox for quantitative texture analysis. A Python version is here: https://github.com/mtex-toolbox/pymtex

[WPEM / PyWPEM] AI-Driven Structure Refinement of X-ray Diffraction

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

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

DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement

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

[Natl. Sci. Rev.] An integrated software-hardware smart system for material synthesis, characterization, crystal structure analysis, and visualization.

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

MTEX is a python library for quantitative texture analysis.

MATLAB Code to Simulate Basic XRD Patterns

The repo for x-ray diffraction pattern crystallography via deep learning.

Accelerated molecular crystal structure determination from powder diffraction data

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

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

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

Tools for XRD and CMWP analysis

Radix Babylon vanity address finder allowing easy import into Radix mobile Wallet.

Reference repository for the XRd sandbox

2D XRD images to calibrated 1D powder patterns: pyFAI calibration (LaB6/CeO2/Si), azimuthal integration, background, batch compare/heatmaps, peak finding, profile fitting (Scherrer/W-H), Le Bail/Rietveld full-pattern fitting, CIF simulation - CLI + PySide6 desktop app, ready-to-run Windows/macOS builds.