Here follows is presented a list of commonly used software in the community for fitting the Bragg diffraction data for extracting the average structure of materials.





Crystallographic programs mainly developed for Rietveld analysis of neutron (constant wavelength, time of flight, nuclear and magnetic scattering) or X-ray powder diffraction data collected at constant or variable step in scattering angle 2theta.


Software package to fit structural models to x-ray and neutron diffraction data. It can be used with both single-crystal and powder diffraction data (Rietveld analysis). EXPGUI is a Graphical user interface to GSAS.
FullProf and GSAS & GSAS-II are Rietveld refinement packages for determination of nuclear and magnetic structures as well as other kind of materials.
The software is no longer supported and people are strongly recommended to use GSAS-II as alternative.


Python project for determination of crystal structures using both powder and single-crystal diffraction with extensive visualization capabilities.


Crystallographic Computing System for Standard and Modulated Structures. Structure solution and refinement of powder and crystal / magnetic structures (CW and TOF neutron).


contains the user friendly magnetic structure analysis programs SARAh-Representational Analysis and SARAh-Refine. SARAh uses representational analysis to calculate ‘symmetry allowed magnetic structures’ . The front-end SARAh-Refine facilitates analysis of magnetic diffraction data in terms of these results with GSAS and FullProf. When used with GSAS, SARAh allows reverse Monte Carlo/ Simulated Annealing refinement of the moment orientations. When used with FullProf, automatic creation and editing of the magnetic phase can be controlled by the user.


TOPAS-Academic is a Windows based general non-linear least squares system driven by a scripting language. A Rietveld program for laboratory x-ray diffraction, synchrotron, singlecrystal, and neutron fixed wavelength and TOF data.