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enCIFer - http://www.ccdc.cam.ac.uk/free_services/encifer/
Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform. |
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AutoDock - http://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. |
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Mercury - http://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. |
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PROCHECK - http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html
Protein structure validation program. Unix platform. |
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PLATON - http://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. |
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CrystalMaker Software - http://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. |
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ORTEP-III - http://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. |
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Phenix - http://www.phenix-online.org/
Software suite for the automated determination of macromolecular structures using X-ray crystallography and other methods. |
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RPluto - http://www.ccdc.cam.ac.uk/free_services/rpluto/
An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms. |
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SHARP - http://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. |
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Richardson Lab Web Site: 3D Analysis Software - http://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. |
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SPEC / Certified Scientific Software - http://www.certif.com/
A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories. |
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WinGX - http://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. |
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CaRIne Crystallography - http://pros.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. |
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GSAS - http://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. |
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Powder3D - http://www.fkf.mpg.de/xray/html/powder3d.html
A multi-pattern data reduction and graphical presentation software. |
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Jana2000 - http://www-xray.fzu.cz/jana/jana.html
System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data. |
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EUHEDRAL - http://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. |
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Endeavour - http://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. |
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BUSTER-TNT - http://www.globalphasing.com/buster/
A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms. |
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SIR97/SIR2002/SIR2004 - http://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. |
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Oscail X - http://www.nuigalway.ie/cryst/software.html
Windows Software for Crystallography and Molecular Modelling from National University of Ireland. |
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ESPOIR - http://www.cristal.org/sdpd/espoir/
Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods. |
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Diamond - Visual Crystal Structure Information System - http://www.crystalimpact.com/diamond
An MS Windows application for the exploration and drawing of crystal structures. |
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Xtal - http://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. |
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Crystal Studio - http://www.crystalsoftcorp.com/CrystalStudio/
Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform. |
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publCIF - http://journals.iucr.org/services/cif/publcif/
Free software to edit and preview a CIF for publication. Windows, Linux and MacOS platforms. |
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Isodisplace - http://stokes.byu.edu/isodisplace.html
An interactive tool for generating, visualizing, and manipulating the structural distortion modes of crystalline materials. |
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PowDLL - http://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). |
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DIRDIF - http://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. |
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XPowder - http://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. |
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Datasqueeze Software - http://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. |
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ARITVE - http://www.cristal.org/aritve.html
Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform. |
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Debyer - http://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. |
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ScanOrient - http://www.multiwire.com/scanorient2.html
Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform. |
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SNAP Software - http://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. |
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LaboTex - http://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. |
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Bond Valence Wizard - http://orlov.ch/bondval/
A program for prediction of interatomic distances in crystal structures. |
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RAD, FIT, PEDX, IFO - http://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. |
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UMWEG and PSILAM - http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html
Programs for calculation and graphical representation of multiple diffraction patterns. |
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TOPOS - http://www.topos.ssu.samara.ru/
A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases. |
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KPLOT - http://www.crystalimpact.de/download/kplot.htm
Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux |
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FOX - http://objcryst.sourceforge.net/Fox/
A free, open-source program for the global optimization of crystal structures from powder diffraction data. |
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ConvX - http://www.ccp14.ac.uk/ccp/web-mirrors/convx/
A programm for converting between different X-ray powder diffraction file formats. Windows platform. |
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CAOS - http://www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos/
A crystallographic package for crystal structure determination from single crystal diffraction data. |