Software Directory

A WWW interface to calculate x-ray diffuse scattering at grazing incidence from multilayers with interface roughness. Supports 9 models of interface roughness including skew roughness correlations in multilayers and scattering from atomic steps. Various angular scans can be simulated as well as 2D-maps.

A perl script that turns simple text specifications of tables into nicely-formatted HTML.

Determination of the Wyckoff positions for a group-subgroup symmetry break G > H.

Simulated annealing refinement. The new release, X-PLOR 98.0 offers substantial new capabilities for both X-ray crystallographic and NMR structure refinement including: maximum likelihood methods for X-ray structure refinement; optimized torsion angle dynamic (TAD) methods; Validated scripts for TAD with NMR distance restraints; ambiguous restraints for iterative assignment (ARIA) technology; novel technology for NOE refinement.

Graphical user interface to facilitate input of data, submission of computation tasks and progress monitoring for X-PLOR jobs.

X-PLOR topology and parameter files for hetero compounds. The entries were generated automatically with the XPLO2D program from the hetero.pdb collection from Uppsala.

Provides a graphical user interface to a computer simulation of x-ray powder diffraction of two-dimensional crystals.

A number of X-ray calculations through a web form. For instance: X-ray reflectivity, X-ray transmission.

Web interface to compute crystal susceptibilities for medium-energy X-rays (0.1–10Å) for some crystals. Also provides the Bragg peak halfwidth, extinction and absorption lengths. Uses International Tables for f' and f" and interpolates them for intermediate wavelengths with the help of algorithm. Results must be treated with care in a close vicinity of absorption edges. Lugovskaya, O.M. & Stepanov, S.A. (1991). Sov. Phys. Crystallogr. 36, 478–481.

Empirical absorption correction program from Davis

Application that can be used to construct, maintain, and record the results of many crystallisation experiments. Through an extensive object-oriented data structure, the program supports multiple users each with many crystallisation experiments organised in a hierarchical fashion.

Flexible user-friendly standard for XAS data acquisition. Incorporates automated features and design to facilitate a rapid experimental startup. To further assist in startup, the software has been designed to perform an XAS experiment in logical steps, starting with beamline alignment, then detector setup, file preparation, and initializing an experimental run.

A public domain program designed for easy determination of basic microstructural information from powder X-ray diffraction data.

Lp-correction of ENRAF-NONIUS CAD4-diffractometer data. Program written by Klaus Harms, University of Marburg.

XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It runs on GNU/Linux.

A Computer Program Package for Multipole Refinement, Topological Analysis of Charge Densities and Evaluation of Intermolecular Energies from Experimental and Theoretical Structure Factors

Graphical user interface for the convenient processing of diffraction data using XDS.

Peak fitting program by Alan Coelho and Bob Cheary.

X-based Image processing Tools and Environment

(LSQ) program for the precise refinement of cell constants. Limited to the more frequent cases of higher symmetry, ie. cubic, tetragonal, hexagonal and orthorhombic unit cells.