Software Directory

Package for electron diffraction analysis and HREM image simulation in material science.

Intuitive, user-friendly graphical interface for editing CIF files available for free download from the CCDC.

Crystal structure solution from powder diffraction diagrams based on a combined global optimization of the difference between calculated and measured diffraction pattern and of the potential energy of the system.

From Genome to Structure.

A software suite to do Equation of State fitting and calculations, and data analysis. The suite includes a console program, a PVT calculator, a full-GUI program, and a Fortran subroutine library for program developers.

Program developed for solving crystal structures from powder diffraction data using models generated by an equivalent position combination algorithm based on unit-cell content and space-group information. Both Windows and Linux versions of the EPCryst program are now available from the authors upon request ([email protected] or [email protected]).

Experimental Physics Industrial Control System. set of

Provides information about the quality of single- crystal data collections and helps in the determination of the space group to which the crystal belongs. Provides more realistic estimates for standard deviations of structure factors (especially in the case of high symmetry systems). It can be also used to create lists of hkl indices, to be submitted to a diffractometer for data collections on set of particular reflections. Upgraded version (27/06/01) available for PC and Unix machines (Linux included).

ERACEL refines cell parameters, zeropoint, wavelength from powder diffraction data. This is a locally modified version of an old software by Jean Laugier and Alain Filhol (1978). The package contains the executable for Win95, the FORTRAN source code, two manuals (one in French and one in English), and a test file. No symmetry restriction on possible cells.

Geological software archive

Escher Web Sketch allows you to draw repeating patterns. You can select the symmetry of the patterns by clicking on one of the icons in the bar above the drawing area. The drawing tools are selected from the icon bar under the drawing area. The scroll bar(s) on the left will change the pattern size. The right hand side of the drawing area is reserved for each drawing tool's usage. Typically it changes the pen size and color.

A special purpose Reverse Monte Carlo code for ab initio crystal structure determination by fitting to "|Fobs|" extracted by powder diffractometry. Version 2 available.

Traduction of the Macintosh program called "EXAFS pour le Mac", with some improvements (ie use of k scale for background removal).Able to extract EXAFS signal from raw data with several methods.

Geological software archive

Graphical user interface (GUI) editor for GSAS experiment (.EXP) files and shell which allows all the other GSAS programs to be executed with a GUI. EXPGUI is not a replacement for the GSAS program EXPEDT. EXPGUI can do at best 10% of what EXPEDT can do -- but that 10% covers most of the actions that I use frequently (and that I could code without a major effort).

Software for experimental data treatment

EXTRA, a friendly program addressed to full pattern decomposition has been recently delivered. The integrated intensities provided by EXTRA for each reflexion are read by SIRPOW.92 , which applies direct methods for solving crystal structures.

The heir of EXPO2009, EXPO2013 has been enriched by a variety of new algorithms and graphical tools aiming at strengthening the individual steps of the powder structure solution pathway.

To extract integrated intensities from powder. To run EXTRAC you need modules from XRS-82

FabIO is a Python module written for easy and transparent reading of raw two-dimensional data from various X-ray detectors. The module provides a function for reading any image and returning a fabioimage object which contains both metadata (header information) and the raw data. All fabioimage objects offer additional methods to extract information about the image and to open other detector images from the same data series.