Software from LfK

XRS-82

The X-ray Rietveld System (XRS) is a collection of programs
for crystal structural analysis with powder diffraction data. It
provides routines at all levels of the analysis - examples are Fourier
transforms and least-squares (Rietveld) refinements, and also programs
to aid in the interpretation and publication of the refined results. 

Contact Christian Baerlocher for more information.

DLS-76

DLS-76 (distance least squares) is a simple but effective geometry optimization program.

Contact Christian Baerlocher for more information.

Kriber

Kriber is an interactive program to

• calculate distances and angles,
• generate input files for the program DLS-76 and for the program LOADAT of the X-Ray Rietveld System XRS-82, and
• calculate coordination sequences and loop configurations.

Contact Christian Baerlocher for more information.

SgInfo

SgInfo is a comprehesive collection of ANSI C routines for the handling of space group symmetry.  It has been superseded by the space group toolbox (sgtbx), which is part of the open source package Computational Crystallography Toolbox (cctbx).

Contact Ralf Grosse-Kunstleve for more information.

FOCUS

FOCUS is a zeolite-specific structure solution program for powder diffraction data and the source code is freely available. 

Contact Ralf Grosse-Kunstleve for more information.

Programs for downloading

Program package including FOCUS (works with both electron diffraction and X-ray powder diffraction data), DLS-76, Kriber and several useful tools. (FOCUS_ED+XPD.tar.gz). Please consult the manual for installation instructions.