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



Sphere Viewer

Topological analysis tool
XRD powder pattern generation tool
Tool to view spheres in framework structures


Simulation of powder XRD patterns of very small crystals

  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 12-July-2016