Software#
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.
Software |
Introduction |
Link |
|---|---|---|
FullProf |
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. |
|
GSAS & EXPGUI |
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. |
|
GSAS II |
Python project for determination of crystal structures using both powder and single-crystal diffraction with extensive visualization capabilities. |
|
JANA |
Crystallographic Computing System for Standard and Modulated Structures. Structure solution and refinement of powder and crystal / magnetic structures (CW and TOF neutron). |
|
SaraH |
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. |
https://www.dropbox.com/s/p51ku5yc5irlsfs/SARAh_setup2.exe?dl=0 |
TOPAS |
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. |