Amira An advanced 3D visualization and modeling system, especially useful for displaying 3D image data and simulation results. Powerful segmentation tools and automatic geometry reconstruction help to generate surface models (e.g. VRML) from 3D image data.
Amira Advanced 3D data visualization and reconstruction software for microscopy, biology, medicine, and engineering, with powerful automatic and interactive segmentation tools support processing of 3D image data. Fast and robust reconstruction algorithms make it easy to create polygonal models from segmented objects.
ARITVE Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
AutoDock A suite of automated docking tools. It is designed to predict how small flexible molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
AutoDock AutoDock is 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.
Bond Valence Wizard The program for prediction of interatomic distances in a crystal structure.
BUSTER-TNT A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
CAOS A crystallographic package for crystal structure determination from single crystal diffraction data.
CaRIne Crystallography 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.
Crystal Studio Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform.
Crystal Web a Java applet that displays d-spacings for given mineral data. New minerals can be added if the appropriate crystallographic data are supplied. A full-fledged Java application (Crystal Clear) with more options may also be downloaded.
CrystalDesigner Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
Crystallographic Computer Programs by M. Nardelli Several programs used in the analysis and handling of diffraction data and atomic parameters from molecular compounds. Fortran sources and binaries for DOS and Silicon Graphics.
CrystalMaker Software Real-time photo-realistic crystal structures program for Macintosh. Download a demo version - plus our free diffraction software and QuickTime VR movies.
Crystals The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
Datasqueeze Software 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.
DIRDIF A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
enCIFer Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform.
Endeavour 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.
ESPOIR Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.
EUHEDRAL 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.
fityk - software for fitting peaks Fityk is a general-purpose data fitting program. It is being developed to analyze powder diffraction patterns, but it can be used to fit analytical (especially peak-shaped) functions to any kind of data.
FOX A free, open-source program for the global optimization of crystal structures from powder diffraction data.
GRASP Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.
GSAS Set of programs for the processing and analysis of both single crystal and powder diffraction data.
HKL The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images.
Jana2000 System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
Kcristal A live-CD of the GNU/Linux mounted with the importants programs of crystallography for the powder methods.
KPLOT Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
LaboTex - The Texture Analysis Software for Windows (95/98/NT) 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).
LCC Soft Processing of X-Ray crystallographic data. Window based user interface, which allows easy navigation between program controls and fast reading of program output. Windows 2000/XP platform.
Mercury 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.
O Directory of information for users of the "O" crystallographic package to model, display and build macromolecules. Silicon Graphics (IRIX) and Linux platform.
ORTEP-III The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations.
PATSEE Program for location of a fragment of known geometry by integrated Patterson, packing, and direct methods.
PCMolecule2 and MacMolecule2 Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and Windows platforms.
PLATON A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.
PowDLL 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).
PROCHECK Protein structure validation program. Unix platform.
Queen of Spades Implementation of a Molecular Replacement method which simultaneously determines the rotational and translational parameters of all copies of a search model in the crystallographic asymmetric unit of a target structure. Unix, VMS and Windows platforms.
RAD, FIT, PEDX, IFO 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.
RPluto An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms.
ScanOrient Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform.
SHARP A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.
SHELX-97 Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.
SIR97 Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Unix and Windows platform.
SnB A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
SPEC / Certified Scientific Software a UNIX-based software package for instrument control and data acquisition used for X-ray diffraction at synchrotrons and in university, national and industrial laboratories.
The Richardsons' 3D Protein Structure Laboratory and Kinemage Homepage Software and methods source for molecular model visualization (Mage, JavaMage, Prekin); model validation via all-atom contact analysis (Probe, Reduce, MolProbity) and utility (Kincontour, Dang, Cluster, Bndlst, Atvol). Amino acid rotamers database for model building. Kinemages for instruction and research.
TOPOS A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases.
TOPXD Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.
UMWEG and PSILAM Programs for calculation and graphical representation of multiple diffraction patterns.
Uppsala Software Factory Software for macromolecular crystallography and structural biology. Many of these programs collaborate with "O" (see there).
WinGX 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.
XAct An application that can be used to construct, maintain, and record the results of many crystallisation experiments.
XPowder 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.
Xtal 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.
