See also:

• Science: Chemistry: Software  (217)
• Science: Physics: Software  (56)
• Science: Software  (173)

SINCRIS     ww1.iucr.org/sincris-top/logiciel Database of software for crystallography.

Amira  www.amiravis.com 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.

The Area Diffraction Machine  code.google.com/p/areadiffractionmachine The project homepage of the Area Diffraction Machine, an open source program for performing general two dimensional diffraction data analysis.

ARITVE  www.cristal.org/aritve.html Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.

ASSC - Anomalous Scattering Signal Calculator  assc.p.lodz.pl A web-based program calculating the anomalous signal for a crystal of a given content.

AutoDock  www.scripps.edu/pub/olson-web/doc/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  orlov.ch/bondval A program for prediction of interatomic distances in crystal structures.

BRASS - Bremen Rietveld Analysis and Structure Suite  www.brass.uni-bremen.de 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.

BUSTER-TNT  www.globalphasing.com/buster A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.

CAOS  www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos A crystallographic package for crystal structure determination from single crystal diffraction data.

CaRIne Crystallography  pagespro-orange.fr/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.

CCP4  www.ccp4.ac.uk Comprehensive computing suite for protein crystallography. VMS and Unix platforms.

CCP14 - Collaborative Computational Project Number 14  www.ccp14.ac.uk Freely available crystallographic software for single crystal and powder diffraction.

Cologne Laue Indexation Program  clip.berlios.de Clip is a program for displaying, indexing, fitting and reorienting Laue diffraction data. It could also be used in teaching to simulate and explore Laue patterns. It runs on Windows, Linux and MacOS X.

ConvX  www.ccp14.ac.uk/ccp/web-mirrors/convx A program for converting between different X-ray powder diffraction file formats. Windows platform.

Crystal Studio  www.crystalsoftcorp.com/CrystalStudio Display and manipulation of crystal structures and simulation of diffraction patterns. Windows platform.

CrystalDesigner  www.crystaldesigner.no Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.

CrystalMaker Software  www.crystalmaker.com A real-time photo-realistic crystal structures program. Download a demo version, free diffraction software, and QuickTime VR movies. Windows and Mac platform.

Crystals  www.xtl.ox.ac.uk/crystals.html The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.

Daresbury Laboratory Laue Software Suite  www.srs.ac.uk/px/jwc_laue/laue_top.html The Daresbury Laboratory Laue Software Suite is a set of programs developed for the processing of Laue X-ray diffraction data.

Datasqueeze Software  www.datasqueezesoftware.com 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.

Debyer  www.unipress.waw.pl/debyer 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.

Diamond - Visual Crystal Structure Information System  www.crystalimpact.com/diamond An MS Windows application for the exploration and drawing of crystal structures.

DIRDIF  www.xtal.sci.ru.nl/dirdif/software/dirdif.html A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.

enCIFer  www.ccdc.cam.ac.uk/free_services/encifer Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform.

Endeavour  www.crystalimpact.com/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  www.cristal.org/sdpd/espoir Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.

EUHEDRAL  www.crystal.chem.uu.nl/distr/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.

FOX  objcryst.sourceforge.net/Fox A free, open-source program for the global optimization of crystal structures from powder diffraction data.

Fullprof  www.ill.eu/sites/fullprof 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.

GRASP  trantor.bioc.columbia.edu/grasp Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.

GSAS  www.ncnr.nist.gov/programs/crystallography/software/gsas.html Set of programs for the processing and analysis of both single crystal and powder diffraction data.

HKL  www.hkl-xray.com The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret x-ray diffraction images.

Isodisplace  stokes.byu.edu/isodisplace.html An interactive tool for generating, visualizing, and manipulating the structural distortion modes of crystalline materials.

IUCr: Enhanced figures  journals.iucr.org/services/enhancedfigures.html 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.

Jana2006  www-xray.fzu.cz/jana/jana.html System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.

KPLOT  www.crystalimpact.de/download/kplot.htm Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux

LaboTex  www.labosoft.com.pl 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.

Mercury  www.ccdc.cam.ac.uk/products/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.

NetSci: Software Listing for Crystallography  www.netsci.org/Resources/Software/Struct/xray.html List of crystallography software.

Olex2  www.olex2.org A program for the determination, visualisation and analysis of molecular crystal structures.

OrientExpress  www.ccp14.ac.uk/tutorial/lmgp/orientexpress.htm A software used to orient a single crystal of known unit cell dimensions from a single Laue photograph.

ORTEP-III  www.ornl.gov/sci/ortep The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations.

Oscail X  www.nuigalway.ie/cryst/software.html Windows Software for Crystallography and Molecular Modelling from National University of Ireland.

Phenix  www.phenix-online.org Software suite for the automated determination of macromolecular structures using X-ray crystallography and other methods.

PLATON  www.cryst.chem.uu.nl/platon A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.

Powder3D  www.fkf.mpg.de/xray/html/powder3d.html A multi-pattern data reduction and graphical presentation software.

PowDLL  users.uoi.gr/nkourkou 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  www.biochem.ucl.ac.uk/~roman/procheck/procheck.html Protein structure validation program. Unix platform.

publCIF  journals.iucr.org/services/cif/publcif Free software to edit and preview a CIF for publication. Windows, Linux and MacOS platforms.

Queen of Spades  www.mbg.duth.gr/~glykos/Qs.html 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  www.pa.msu.edu/~petkov/software.html 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.

ReX  www.rexpd.com A program based on the Rietveld method that allows to perform quantitative and structural analyses starting from powder diffraction data. Windows, Mac and Linux platforms.

Richardson Lab Web Site: 3D Analysis Software  kinemage.biochem.duke.edu/software Software and methods source for molecular model visualization, model validation via all-atom contact analysis and utility. Linux, Mac, SGI, Sun, and Windows platforms.

RIETAN-2000  homepage.mac.com/fujioizumi/rietan/angle_dispersive/angle_dispersive.h… A software package for the simulation of X-ray and neutron diffraction patterns, pattern decomposition by Le Bail refinement, refinement of lattice and structure parameters by the Rietveld method and whole-pattern fitting based on the maximum-entropy method (MEM).

RPluto  www.ccdc.cam.ac.uk/free_services/rpluto An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms.

SHARP  www.globalphasing.com/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  shelx.uni-ac.gwdg.de/SHELX Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.

SIR97/SIR2002/SIR2004  www.ic.cnr.it/registration_form.php Programs for solution and refinement of crystal structures by direct and Patterson methods using single crystal data. Unix and Windows platform.

SNAP Software  www.chem.gla.ac.uk/snap 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.

SnB  www.hwi.buffalo.edu/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  www.certif.com A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories.

Symmation  www.symmation.com Accurate 3D medical/molecular/scientific animations and illustrations.

TOPOS  www.topos.ssu.samara.ru A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases.

TOPXD  harker.chem.buffalo.edu/public/topxd Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.

UMWEG and PSILAM  www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html Programs for calculation and graphical representation of multiple diffraction patterns.

Uppsala Software Factory  alpha2.bmc.uu.se/~gerard/manuals Software for macromolecular crystallography and structural biology. Many of these programs collaborate with "O" (see there).

WinGX  www.chem.gla.ac.uk/~louis/software/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.

XPowder  www.xpowder.com 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  xtal.sourceforge.net 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.