Science

A general-purpose program for crystallographic molecular replacement. Precompiled binaries available for Linux, Mac OS X and MS Windows.

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.

A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.

Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.

System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.

An MS Windows application for the exploration and drawing of crystal structures.

A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.

The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret x-ray diffraction images.

Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.

The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.

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.

A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories.

Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.

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.

Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.

Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.

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.

Set of programs for crystal structure determination from single-crystal diffraction data, to run on various operating systems.

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.

Set of programs for the processing and analysis of both single crystal and powder diffraction data.

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 computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.

A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux 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.

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 real-time photo-realistic crystal structures program. Download a demo version, free diffraction software, and QuickTime VR movies. Windows and Mac 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.

Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux

Free software to edit and preview a CIF for publication. Windows, Linux and MacOS platforms.

Comprehensive computing suite for protein crystallography. VMS and Unix platforms.

Software suite for the automated determination of macromolecular structures using X-ray crystallography and other methods.

The project homepage of the Area Diffraction Machine, an open source program for performing general two dimensional diffraction data analysis.

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.

Offers Olex², a program for the determination, visualisation and analysis of molecular crystal structures.

Accurate 3D medical/molecular/scientific animations and illustrations.

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.

Software that automatically collects, find peaks, and indexes most back-reflection Laue images from Polaroid films. Windows platform.

A graphical user interface for the SHELXL structure refinement program. It combines an editor featuring syntax highlighting and an openGL representation of the structure.