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 if you know of software that you think should be included here. |
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Simulation of powder diffraction patterns for faulted materials |
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Distance least squares (geometry optimization) |
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| 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 | ||
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Crystallographic calculations |
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calculates distances and angles |
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generates approximate O positions if only T-atoms given |
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writes input files for DLS-76, XRS-82 and GSAS |
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writes coordinates with cssr, xtl, focus of mvm formats |
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calculates coordination sequences and loop configurations |
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Program for manipulation of crystal structures and calculation of the corresponding powder pattern. |
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Display crystal structures |
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Display the corresponding X-ray or neutron powder diffraction patterns simultaneously |
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Compare experimental and calculated diffractograms using R-values |
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Export the crystal structure and the simulated powder pattern in different graphic formats (e.g. PostScript, POV-Ray) |
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Space group information |
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| xtal-3d | 3D crystal structure VRML generator | |
| Zeobuilder | GUI toolkit for the construction of advanced molecular models | |
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A Stack of Zeolite Structure Types for the Macintosh |
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Hypercard database of zeolite structures |
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| zeoTsites | a program for calculating T-atom
connectivity, vertex symbols, and geometry analysis in zeolites, zeotypes, and other silicates |
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| Some
additional links to crystallographic software websites: |
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| CCP14 | Collaborative Computational Project Number 14 for Single Crystal and Powder Diffraction No longer maintained, but many useful programs available for download |
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| SinCris | IUCr software database for crystallography | |