A real-time photo-realistic crystal structures program. Download a demo version, free diffraction software, and QuickTime VR movies. Windows and Mac platform.
Qualitative and quantitative analysis of crystallographic textures. ODF calculation using both types of experimental data - pole figures (X-ray, neutrons) or sets of individual orientations (EBSD, model calculations). Windows platform.
A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.
The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
System of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. Provides a consistent and user-friendly GUI for some of the best publicly-available crystallographic programs. Interfaces to other popular programs such as SHELXL-97 and SIR-97.
Refinement of crystal shape against the intensities of multiple measured reflections coming from redundant area detector data for an analytical absorption correction. Needs the PLATON package.
A program designed for the solution of crystal structures from powder diffraction data. Its concept implies a combined global optimization of the difference between the calculated and measured diffraction pattern and of the potential energy of the system.
RAD - program for analysis of X-ray diffraction data from amorphous materials. FIT - program for decomposition of powder diffraction patterns and profile analysis of pair correlation functions. PEDX - program for radial-distribution-function analysis of energy-dispersive X-ray diffraction data from disordered materials. IFO - program for image-reconstruction-type calculation of atomic distribution functions for disordered materials.
A graphical interface for analyzing data from 2D X-ray diffraction detectors (wire, image plate, CCD). Particularly useful for the analysis of powder diffraction data, diffuse scattering from polymers or liquid crystals, or small-angle scattering from colloids, polymers, gels, or solutions. Runs on PC, Mac, Linux.
A package of over sixty programs for calculations ranging from the reduction of raw diffraction intensities, to the solution, refinement and publication of crystal structures. These are applicable to X-ray, neutron and electron diffraction analyses, including charge density studies. The package contains interactive graphics tools and is available as execution modules for most common platforms.
A .NET dynamic link library used for the interconversion procedure between variable formats of Powder X-Ray files. The DLL is capable of handling 14 file formats (binary and ASCII).
A program for qualitative (PDF2 data base) and least-square full-profile quantitative analysis of phases in crystaline and amorphous powder samples by X-Ray diffraction. Windows platform.
Software packages designed to match and analyse powder diffraction patterns utilising their full profiles; dSNAP is a new software package to help users automatically classify and visualise the results of database searches using the CSD.
Offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing. Free download, available for Windows, AIX, IRIX, Linux and Solaris.
CaRIne is used for teaching crystallography and for research in materials science, chemistry and earth sciences. It brings real lattices, X-Ray diffraction diagrams, reciprocal lattices and stereographic projections all at the same time in a multi-windowed interface.
Software for evaluation of powder and single crystal diffraction. Could perform rietveld and LeBail analysis on constant wavelength, energy dispersive and time of flight diffractograms. Has the potential to refine magnetic structures, perform simulated annealing and lot more.
A suite of programs covering tasks from raw data display over Rietveld refinement, structure completion via Fourier and Grid search methods, stress/strain and crystallite size analysis and quantitative phase analysis to high quality structure drawing and crystal chemical calculations.
Interactive visualizations of crystal and molecular structures. They use the open-source Java program Jmol and can contain author-created scripts to show different aspects of the structure.
A graphical user interface for the SHELXL structure refinement program. It combines an editor featuring syntax highlighting and an openGL representation of the structure.
The program takes as an input a file with atom positions and can output X-ray and neutron powder diffraction pattern, total scattering structure function, pair distribution function and related functions.
Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.
A suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.