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

CCP4  
   Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
   http://www.dl.ac.uk/CCP/CCP4/main.html

O  
   Directory of information for users of the "O" crystallographic package to model, display and build macromolecules. Silicon Graphics (IRIX) and Linux platform.
   http://imsb.au.dk/~mok/o/

PROCHECK  
   Protein structure validation program. Unix platform.
   http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html

SINCRIS  
   Database of software for crystallography.
   http://www.lmcp.jussieu.fr/sincris/logiciel/#liste

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

SnB  
   A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
   http://www.hwi.buffalo.edu/SnB/

Crystal Studio  
   Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform.
   http://www.crystalsoftcorp.com/CrystalStudio/

Jana2000  
   System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
   http://www-xray.fzu.cz/jana/jana.html

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

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

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

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).
   http://www.labosoft.com.pl/ver20.htm

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

CrystalMaker Software  
   Real-time photo-realistic crystal structures program for Macintosh. Download a demo version - plus our free diffraction software and QuickTime VR movies.
   http://www.crystalmaker.co.uk/

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

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.
   http://www.scripps.edu/pub/olson-web/doc/autodock/

CCP14 Homepage - Single Crystal and Powder Diffraction  
   Freely available crystallographic software for Academia
   http://www.ccp14.ac.uk/

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.
   http://www.certif.com/

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-windowe
   http://pro.wanadoo.fr/carine.crystallography/

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 m
   http://kinemage.biochem.duke.edu

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

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

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

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 pr
   http://www.chem.gla.ac.uk/~louis/software/wingx

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

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

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

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.
   http://www.crystal.chem.uu.nl/distr/euhedral/

SHELX-97  
   Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.
   http://shelx.uni-ac.gwdg.de/SHELX/

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.
   http://www.amiravis.com/

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

Endeavour  
   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.
   http://www.crystalimpact.com/endeavour

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.
   http://www.public.asu.edu/~bdegreg/crystalweb.htm

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.
   http://www.unipress.waw.pl/~wojdyr/fityk/

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.
   http://www.unipr.it/~nardelli/software.html

PATSEE  
   Program for location of a fragment of known geometry by integrated Patterson, packing, and direct methods.
   http://www.chemie.uni-frankfurt.de/egert/html/patsee.html

PCMolecule2 and MacMolecule2  
   Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and Windows platforms.
   http://www.blc.arizona.edu/linus/linus.html

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.
   http://origin.imbb.forth.gr/~glykos/Qs.html

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
   http://www.pa.msu.edu/~petkov/software.html

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

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 col
   http://www.datasqueezesoftware.com

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

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.
   http://www.lccsoft.org/

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, inclu
   http://xtal.sourceforge.net/

SIR97  
   Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Unix and Windows platform.
   http://www.ic.cnr.it/

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

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

Bond Valence Wizard  
   The program for prediction of interatomic distances in a crystal structure.
   http://marie.epfl.ch/orlov/bondval/

XAct  
   An application that can be used to construct, maintain, and record the results of many crystallisation experiments.
   http://zombie.imsb.au.dk/xact/

ScanOrient  
   Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform.
   http://www.multiwire.com/ScanOrient.html

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.
   http://www.ccdc.cam.ac.uk/products/csd_system/mercury/

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

SHARP  
   A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.
   http://www.globalphasing.com/sharp/

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

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).
   http://users.uoi.gr/nkourkou/

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

Kcristal  
   A live-CD of the GNU/Linux mounted with the importants programs of crystallography for the powder methods.
   http://labcacc.iq.unesp.br/kcristal/

Crystal Plane Spacings and Interplanar Angles  
   Calculates crystal plane d-spacings and angles between Miller planes based on unit cell dimensions.
   http://www.public.asu.edu/~bdegreg/Xtalplanes.html