Software Directory

For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system.Plus additional jobs.

For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system. Many more functions.

A comprehensive collection of ANSI C routines for the handling of space group symmetry from Switzerland's ETH.

Estimates anisotropic displacement parameters for hydrogen atoms by combining a rigid-body analysis of the non-hydrogen-atom anisotropic displacement parameters (ADPs) with a contribution from internal atomic motion.
Bibliography:

The SHADE web server has been updated to allow the use of ab initio calculations and experimental information. The resulting H-atom anisotropic displacement parameters are compared with neutron structures and other estimation approaches.

Powder program. Peak fitting, see CCP14

To solve the structures of organic compounds automatically. Can discriminate whether a heavy-atom is included or not and can employ heavy-atom methods (Patterson function and search for all remaining atoms) or direct methods (tangent formula and/or minimal function).

Drawing the external morphology (faces) of crystals and quasi-crystals. Also drawing of sections of crystals. The Professional edition (Windows only) includes two capabilities beyond those of the standard edition: quasi-crystals and sections/growth-zones.

Analysis of structure and chemistry at the molecular surface.

high quality digitisation of an image or diffraction pattern.

A Statistical Heavy Atom Refinement and Phasing program

Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. See also SHELXS for PC versions.

Some of the improvements in SHELX2013 make SHELXL convenient to use for refinement of macromolecular structures against neutron data without the support of X-ray data.

ShelXle is a graphical user interface (GUI) for SHELXL.

It combines an editor with syntax highlighting feature and a OpenGL visualization of the structure including electron density maps. The GUI is written in C++ using the Qt4 library and the Fourier transformation for the map is done using FFTW3 library.

PC version (DOS and Windows) of the structure solution program SHELXS-86 by G. Sheldrick. Availability is restricted to registered users only. For registration as well as for versions for others systems. see SHELX-97.

Shift_plot may be useful for visual analysis of magnitudes of atomic shifts in refinement.

Program to enable image stack alignment in full-field X-ray absorption spectroscopy

SImPA(Simplified Imaging Plate Analysis / version 1.3) provides the necessary tools to process a powder X-ray diffraction image recorded on a phosphor imaging plate for further analysis as follows: (1) Image display and manipulation, e.g. pixel intensity readout, image enhancement and enlargement; (2) Sample-to-plate distance calibration for the analysis of the X-ray diffraction image; (3) Imaging plate orientation correction; (4) Removal of spurious high intensity spots (e.g. Bragg spots from large single grains); (5) Azimuthal summation of pixel intensities for the construction of a high signal-to-background intensity profile as a function of the diffraction angle. SImPA offers an easy-to-use interface. A working version of SImPA (version 1.3) is available free of charge for evaluation. Contact Serge Desgreniers (sdesgren@uOttawa.ca) for further information.

Simulator and postprocessor for free-electron laser experiments

Full Powder Pattern Fitting Program. Refinement of multible phases, of the wave vector components of a modulated structures, Lorentz polarisation...