neutron-diffraction

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

Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials

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

PDIndexer is a powder X-ray / neutron diffraction analysis tool: it displays diffraction profiles, overlays the calculated diffraction lines of known crystals, fits peaks to refine lattice constants, and estimates pressure from the equations of state of standard materials.

IPAnalyzer converts Debye-Scherrer ring images from imaging plates and flat-panel detectors into 1D diffraction profiles, calibrates the measurement geometry, and works with PDIndexer.

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

Solving crystal orientation from 2D Laue diffraction images

A Program for the Calculation of Effective One-Particle Potentials (OPPs)

Multi-circle diffractometer geometry and related calculations

Monte Carlo simulation of neutron scattering instruments, from McStas to S(Q,E).

Crystal and magnetic structure refinement in the browser: Rietveld, single-crystal F², magnetic structures and PDF/mPDF on one TypeScript engine, checked against GSAS-II, FullProf, SHELXL and PDFfit2. With an AI Copilot (local or cloud models, 60 tools) and a 41-tool MCP server. Nothing to install.

A python package in development for the simulation of magnetic neutron diffraction from crystals generated with CIF files.