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.

 

DIFFaX

Simulation of powder diffraction patterns for faulted materials

     
 

DLS-76

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
     
 

 

Kriber

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

 

 

PowderCell

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)

 

 

SgInfo

Space group information

 

 

TOTOPOL
CIF_2_POWD
Sphere Viewer

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

UDSKIP

Simulation of powder XRD patterns of very small crystals

     
  Zeobuilder GUI toolkit for the construction of advanced molecular models
 

 

ZeoFile

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