Software Directory

Interpreter for Postscript, interpreter for PDF documents and C graphic library.

Postscript previewer

Simulates dynamical x-ray diffraction from strained crystals, multilayers, and superlattices. Applicable to any coplanar and non-coplanar Bragg-case geometry. The following structure profiles can be simulated: 1. Normal lattice strains da(z)/a; 2. Crystal polarizabilities x0(z), xh(z); 3. Interface roughness in multilayers (rms).

Fluorescence, specular reflectivity and diffuse scattering modelization

To render crystal structure illustrations in POV-Ray (3.0) from MolScript or BobScript

GLASSVIR is a program for preparing VRML-1 files for 3D visualization (on the Web or at home) of a selected atom-pair from your RMCA configuration file (.cfg). It is best suited for glasses with exclusive coordination (oxygen or fluorine atoms around a cation for instance). Output as polyhedral and wireframe renderings.

Grain size determination from X-ray powder diffraction data.

Attempts to automate the procedure of calculating maximum entropy maps, with emphasis on the calculation of difference Patterson functions for macromolecular crystallographic problems, while providing a useful graphical output of the current stage of the calculation. Its ASCII-based scripting language is expected to make it portable to other (non-macromolecular) types of problems as well.

These pages contain specifications for various graphics file formats

Molecular visualization and analysis program

Part of the LMGP suite. Thermal Ellipsoids Plot Structure Viewing, Thermal Ellipsoid Plotting and analysis Software

Monte Carlo code for the prediction of inorganic structures built up from defined polyhedra. Limited to the P1 space group and to 3-, 4-, 5- and 6- vertices polyhedra connected by corner...

Comprehensive system for the refinement of structural models to both x-ray and neutron diffraction data. The GSAS package can be used with both single-crystal and powder diffraction data (Rietveld analysis), even both simultaneously. Neutron data can be either from single-wavelength (reactor-based) instruments, or for those a bit more masochistic, time-of-flight instrumentation.

GSAS-II is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors. It is intended that GSAS-II will eventually replace both the GSAS and the EXPGUI packages. It runs on all common computer platforms and offers highly integrated graphics, both for a user interface and for interpretation of parameters. The package can be applied to all stages of crystallographic analysis for constant-wavelength X-ray and neutron data.

The freely available open-source GSAS-II package now contains modules for the analysis of small-angle X-ray scattering data. This includes processing of two-dimensional images to create one-dimensional patterns, analysis of the size distribution and modelling of the one-dimensional data with a combination of various scattering components.

a simple tool to build and extract GSAS raw files

application to create CIFs from GSAS results (NIST web site)

A GSAS script language for automated Rietveld refinements of diffraction data

General Utility Lattice Programme. Performs a variety of types of simulation on 3D periodic solids, gas phase clusters and isolated defects in a bulk material. Designed to handle both molecular solids and ionic materials through the use of the shell model.