Software Directory

Least-squares program for the refinement of modulated structures for a single crystal.

Diffraction patterns editor and analyzer. Specifically designed to works with overlapped peaks and "non-ideal" or "noisy" patterns. May be used with any angle-dispersive X-Ray and Neutron Powder diffraction patterns files. Drag-and-drop WYSIWYG approach.
Available from Vadim Gorbatenko.

Graphic interface for SHELXS-86, SHELXL-93, XS and XL

Collaborative computational project: list of resources, compilers...for developers.

ICSD interrogation software

For exit-wave reconstruction and experimental high-resolution transmission electron microscopy image alignment. While the exit-wave reconstruction is performed mainly using the maximum-likelihood method, image alignments may be carried out using several algorithms, including the time-consuming but robust genetic algorithm.

The ReX program is based on the Rietveld method and allows to perform quantitative and structural analyses starting from powder diffraction data. It provides a flexible parameter-based architecture offering the possibility to optimize both sample and instrument related quantities, using non-linear least-squares or other optimization algorithms.

ReX.Cell is a multi-platform open-source program aimed at the automation of powder diffraction data indexing, providing an interactive environment and a simple user interface.

image analysis

A MATLAB program. RieCalc calculates rescaled phase fractions (including amorphous phases) and theoretical heat curves for a hydrating cement system having a number n of crystalline phases, by means of a simple graphical user interface, using Rietveld refined X-ray diffraction data as input.

The program RietESD is described, which allows checking the presence of serial correlations in X-ray diffraction (XRD) data obtained after fitting XRD patterns by Rietveld or Le Bail methods and calculating a coefficient correcting estimated standard deviations (e.s.d.s) of refined parameters obtained during fitting, if they are underestimated as a result of the presence of positive serial correlations between neighboring XRD pattern points. The program is based on the formalism proposed by J.-F. Bérar and P.J. Lelann (J. Appl. Cryst. 2 (1991) 1) with corrections by Yu. G. Andreev (J. Appl. Cryst. 27 (1994) 288). In addition, for control, the program calculates the agreement factors that characterize the quality of the fitting, which are issued in Rietveld programs. The input files of the RietESD program are adapted to the output files of the TOPAS Rietveld program, and it is also possible to input data in formats that can be easily created. By means of calculations by the RietESD program, confirmed by manual calculations, the presence of a mistake is revealed in the Rietveld program TOPAS (vers. 5) when calculating the agreement factors with the subtraction of the background contribution, if there is a background contribution described by a hyperbolic function.

IUCR Web: /comm/cpd/Newsletters/no20summer1998/art15/art15.htm
Description: Rietveld program that allows interaction with the refinement process on a cycle by cycle basis using a graphic interface. The program is derived from the LHPM program which has its origins in the DWBS2.9/3.2 program of Wiles and Young, that in turn is a weak descendant of Rietveld?s original code and Alan Larsons space group code.

Rietveld programs

Reverse Monte-Carlo modelling. Suite for analysis and modelling of disordered materials - liquids, glasses, amorphous materials, disordered crystals - based on experimental data from neutron diffraction, X-ray diffraction and EXAFS

Reverse Monte Carlo Modelling. PC Windows version of the RMC suite. There are two differences with the original RMCA software. The .his file is not created, and the timelim and timesav parameters have different significations.

Calculates R-Factors to assess quality of X-ray data. A copy of the program is available from Manfred Weiss on request.

determines quantitative mineralogy in powdered samples by comparing the integrated X-ray diffraction (XRD) intensities of individual minerals in complex mixtures to the intensities of an internal standard.

Refinment of surface structures. All main features one encounters on surfaces, like roughness, relaxations, reconstructions and multiple domains, are taken into account.

An interactive, general purpose tool for processing measurements from in situ/operando/multi-technique experiments by using multivariate analysis.
Contains specific applications to diffraction and spectroscopic measurements

Determine Twin Matrix from Fo/Fc Data. Rotax is also within Crystals and the upcoming version of WinGX. Requests for the ROTAX Fortran source code should contact Simon Parsons directly