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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/)

ARITVE

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

Ca.R.Ine 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.
(http://pro.wanadoo.fr/carine.crystallography/)

CAOS

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

CCP14 Homepage - Single Crystal and Powder Diffraction

Freely available crystallographic software for Academia
(http://www.ccp14.ac.uk/)

CCP4

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

Crystal Studio

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

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)

CrystalDesigner

is a tool for building, studying and visualizing all kinds of crystal structures (Macintosh OS)
(http://www.crystaldesigner.no/)

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)

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)

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.
(http://www.datasqueezesoftware.com)

Diamond - Visual Crystal Structure Information System

an MS Windows application for the exploration and drawing of crystal structures.
(http://www.crystalimpact.com/diamond)

DIRDIF

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

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/)

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)

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/)

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/)

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/)

FOX

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

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/)

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/g)

HKL

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

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)

KPLOT

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

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)

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/)

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/)

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/ortep/ortep.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)

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/)

PROCHECK

Protein structure validation program. Unix platform.
(http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.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 energy-dispersive X-ray diffraction data from disordered materials. IFO - program for image-reconstruction-type calculation of atomic distribution functions for disordered materials.
(http://www.pa.msu.edu/~petkov/software.html)

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/)

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/)

SINCRIS

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

SIR97

Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Unix and Windows platform.
(http://www.irmec.ba.cnr.it/Uk/uk-sir97.htm)

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/)

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/)

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.
(http://kinemage.biochem.duke.edu)

TOPOS program package for multipurpose geometrical and topological analysis of crystal structures

TOPOS provides the working with crystal structure databases and the calculation of the geometrical and topological characteristics of crystal structures in these databases. TOPOS is an integrated interactive shell including DBMS and seven (in the version 3.2) applied programs integrated into DBMS.
(http://www.ssu.samara.ru/common/structure/chemistry/IChemist)

TOPXD

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

UMWEG and PSILAM

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

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/)

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

XAct

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

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