Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials
A cross-platform, open-source library for the analysis of X-ray diffraction data.
Qt6 PySide6 based GUI for the HEXRD library.
Scripts for building GSAS-II conda packages & binaries and dist location for downloading binaries
Set of scripts for working with Topas
Accelerated molecular crystal structure determination from powder diffraction data
Online calculator of partial radial distribution function (PRDF), global RDF, and XRD/ND patterns for crystal structures.
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
A command-line interface (CLI) tool for rapid preliminary analysis of powder X-ray Diffraction (XRD) data. This tool is designed for quick initial screening of synthesized materials and provides essential XRD analysis capabilities.
Develop algorithms to simulate diffraction patterns and rietveld refinement for analysis crystalline phases.
A Program for the Calculation of Effective One-Particle Potentials (OPPs)
Cross-platform installer and GSAS-II runtime launcher for RADAR-PD
Estimate crystallographic volumes. Web app hosted here: https://hofcalc.streamlit.app
MIDAS4PIL - Lightweight Python package for synchrotron powder/HP diffraction data reduction with Pilatus and Eiger detectors. Pixel-matched variable bin (varbin) integration, full detector geometry correction, and PySide6 GUI. No MIDAS/pyFAI dependency.
Modular open-source Python toolkit for X-ray diffraction (XRD) phase identification, structure simulation, and crystallographic data analysis using open databases (COD) and CIF-based calculations.
Gives the optimal estimated dilution for a absorbing crystalline cappilary powder sample
A Python CLI tool for quickly extracting refined parameters from Topas OUT files to CSV or Pandas DataFrames.
A lightweight CIF-to-indexed-powder-diffraction peak table generator for materials research.
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