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Crystallography Software:
Download Links at the
NIST Center for Neutron Research

This web page provides a centralized page of links to crystallography software that can be downloaded from the NCNR or from mirror sites that replicate these files. Note that all documentation files and instructions are included in the downloadable files. Also, see the NCNR Crystallography web page for more information.


The General Structure Analysis System (GSAS) is a 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. Both are distributed here as a combined package.

Home for GSAS and EXPGUI is now at ANL


CMPR is a multipurpose program that can be used for displaying & scaling diffraction data, manual- & auto-indexing, peak fitting and other nifty stuff.

Home for CMPR is now at ANL


The CIFTOOLS includes two programs: pdCIFplot is used to plot of Rietveld results from pdCIF files, particularly for referee review. CIFEDIT is used to create browse through and edit CIF files. It may be used with all types of CIF files, including mmCIFs.

At this time, a newer test release of these programs with expanded capabilities for dictionary use is available for windows (only). This release will be soon packaged for the other platforms.

NIST ftp directory
PlatformWindowsMac (OS X)LinuxSGI (Irix)
Download ciftools.exe and
ciftools.tar.gz ciftools.tar.gz ciftools.tar.gz
Documentation Overview: pdCIFplot and CIFEDIT.


IsoDEC is of interest for diffraction stress determination. It calculates diffraction elastic constants, stress from measured d-spacings or d-spacings from stress.

Neither the U.S. Government nor the software author makes any warranty, expressed or implied, or assumes any liability or responsibility for the use of this information or the software described here. Brand names cited herein are used for identification purposes and do not constitute an endorsement by NIST.

Last modified 05-October-2015 by website owner: NCNR (attn: Craig Brown)