Software Directory

Graphic representation of small crystallographic structures.

XmMol is a desktop macromolecular visualization and modeling tool designed to be easy to use, configure and enhance. Includes: interactive graphics of macromolecules, strong ability to be interfaced with external programs, some modelling tools and more.

Molecule viewer and format converter developed by Minnesota Supercomputer Center, Inc. (MSCI).

Rietveld refinement program for real time powder diffraction patterns. The aim of the program is to provide an easy approach to the treatment of multiple diffraction patterns arising from a large number of physical and chemical problems as the study of phase transition and in the real time monitoring of reactions. http://www.mx.iucr.org/iucr-top/comm/cpd/Newsletters/no20summer1998/art04/art04.htm

Widget based interface which drives different programs to compute synchrotron radiation source spectra (bending magnet, wigglers and undulators), reflection and transmission characteristics of optical elements such as mirror, filters, flat crystals, bent perfect crystals, and multilayers. Also includesprograms for multi-purpose data analysis and visualization.

Python script to store and analyse the outcome of the factorial designs of macromolecular crystallization experiments for X-ray diffraction.

Manipulation of XRD scan data for powdered samples.

Mouse-driven menu-based graphical program for the manipulation of crystal structures.

This program can collect data from diffractometer (from any kind of diffractometer), this software includes some analysis tools. See also http://www.xpowder.com/

Subprogram of XR95 compiled for separate release. It allows you to draw the habit of a crystal after giving the indices of the planes (hkl) and their distances from the origin. T

Simulation of diffraction patterns for various X-ray techniques.

LP corrections for single crystal X-ray data from CAD4 for SHELX set of programs. Also empirical absorption corrections (on F or F^2) using (upto 100 sets of) psi data! or similar to DIFABS (references are given in the program). Other minor programs are available.

Shareware version of theoretical, X-ray
powder diffraction, profile simulator by Todd Warren Snyder.

Indexing program considering dense spurious peaks in an optimization method. Hwang, J.S. & Tien, C. (1996). Chin. J. Phys. 34, 47-57. http://psroc.phys.ntu.edu.tw/cjp/download.php?d=1&pid=515

Teaching Aid for X-ray Crystallography

Tool for displaying and analyzing two-dimensional (2D) X-ray diffraction patterns collected using a diffractometer equipped with a 2D or area detector. Can find the direct beam or the pattern center even when detector is at a angle different from zero. It can calculated different types of scans, also work in batch mode to analyse many data files.

XRDA 3.1 is meant to accomplish the complete handling and analysis of X-ray diffraction data, recorded in either the energy-dispersive or angle-dispersive mode. The analysis per se is done following six major steps: (1) peak profile fittings using preset common profile functions or user-defined profile functions (2) organization of X-ray diffraction lines under different groups (phases) if a pattern is one of a multi-phase sample (3) assignment of Miller indices to the fitted lines (4) definition of the Bravais lattice and the atomic positions for each phase as required (5) lattice parameter fitting and diffraction intensity calculation.

Powder diffraction utility for converting and plotting powder diffraction data. Calculates d-spacings and two-theta and plots two-theta or d-spacing vs intensity stick plots and peak profiles.

A program that computes X-ray excitation and absorption wavelength and replaces the traditional crystal table. It acts also as an XRF spectrometer simulator, which helps predicting most problems commonly encountered by the spectroscopist. Now obsolete.

X-ray Rietveld system 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 refinements, and also programs to aid in the interpretation and publication of the refined results.