Some useful crystallographic software
This is a list of public domain crystallographic software that might be of use to zeolite scientists.
It is simply a collection of programs supplied by users, and should not be construed as anything official from the IZA Structure Commision.
Please write to Christian Baerlocher at if you know of software that you think should be included here.
Simulation of powder diffraction patterns for faulted materials
Distance least squares (geometry optimization)
FOCUS Powder diffraction data and crystal chemical information combined in an automated structure determination procedure for zeolites Version that works with both electron diffraction and X-ray powder diffraction data Crystallographic calculations
calculates distances and angles
generates approximate O positions if only T-atoms given
writes input files for DLS-76, XRS-82 and GSAS
writes coordinates with cssr, xtl, focus of mvm formats
calculates coordination sequences and loop configurations
Program for manipulation of crystal structures and calculation of the corresponding powder pattern.
Display crystal structures
Display the corresponding X-ray or neutron powder diffraction patterns simultaneously
Compare experimental and calculated diffractograms using R-values
Export the crystal structure and the simulated powder pattern in different graphic formats (e.g. PostScript, POV-Ray)
Space group information
Zeobuilder GUI toolkit for the construction of advanced molecular models A Stack of Zeolite Structure Types for the Macintosh
Hypercard database of zeolite structures
zeoTsites a program for calculating T-atom connectivity, vertex symbols,
and geometry analysis in zeolites, zeotypes, and other silicates
Some additional links to crystallographic software websites:
IUCr CPD Commission on Powder Diffraction, Rietveld and Related Software SinCris IUCr software database for crystallography
last updated 21-February-2024