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Oscail X
Windows Software for Crystallography and Molecular Modelling from National University of Ireland.
http://www.ucg.ie/cryst/software.htm
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/
Isodisplace
An interactive tool for generating, visualizing, and manipulating the structural distortion modes of crystalline materials.
http://stokes.byu.edu/isodisplace.html
CrystalDesigner
Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
http://www.crystaldesigner.no/
SIR97/SIR2002/SIR2004
Programs for solution and refinement of crystal structures by direct and Patterson methods using single crystal data. Unix and Windows platform.
http://www.ic.cnr.it/registration_form.php
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/
FOX
A free, open-source program for the global optimization of crystal structures from powder diffraction data.
http://objcryst.sourceforge.net/Fox/
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/
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/a...
ConvX
A programm for converting between different X-ray powder diffraction file formats. Windows platform.
http://www.ccp14.ac.uk/ccp/web-mirrors/con...
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/
Richardson Lab Web Site: 3D Analysis 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.
http://kinemage.biochem.duke.edu/software/
CCP14 - Collaborative Computational Project Number 14
Freely available crystallographic software for single crystal and powder diffraction.
http://www.ccp14.ac.uk
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
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/
PCMolecule2 and MacMolecule2
Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and Windows platforms.
http://www.blc.arizona.edu/linus/linus.htm...
Bond Valence Wizard
A program for prediction of interatomic distances in crystal structures.
http://orlov.ch/bondval/
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.
http://xtal.sourceforge.net/
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.htm...
UMWEG and PSILAM
Programs for calculation and graphical representation of multiple diffraction patterns.
http://www.rrz.uni-hamburg.de/mpi/rossmani...
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.
http://www.xtl.ox.ac.uk/crystals.html
HKL
The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images.
http://www.hkl-xray.com/
GSAS
Set of programs for the processing and analysis of both single crystal and powder diffraction data.
http://www.ncnr.nist.gov/programs/crystall...
KPLOT
Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
http://www.crystalimpact.de/kplot.htm
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/
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
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/...
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.htm...
PROCHECK
Protein structure validation program. Unix platform.
http://www.biochem.ucl.ac.uk/~roman/proche...
SINCRIS
Database of software for crystallography.
http://www.lmcp.jussieu.fr/sincris-top/log...
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.
http://www.crystalimpact.com/endeavour/
CrystalMaker Software
Crystal structures visualization and diffraction software for Macintosh.
http://www.crystalmaker.com
XAct
An application that can be used to construct, maintain, and record the results of many crystallisation experiments.
http://zombie.imsb.au.dk/xact/
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/
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/euhedr...
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/
Powder3D
A multi-pattern data reduction and graphical presentation software.
http://www.fkf.mpg.de/xray/html/powder3d.h...
ARITVE
Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
http://www.cristal.org/aritve.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/
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_sys...
PATSEE
Program for location of a fragment of known geometry by integrated Patterson, packing, and direct methods.
http://www.chemie.uni-frankfurt.de/egert/h...
SNAP Software
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.
http://www.chem.gla.ac.uk/snap/
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/
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/
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.
http://pros.orange.fr/carine.crystallograp...
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/...
Crystal Web
Java applet for calculating d-spacings and interplanar angles for a given mineral.
http://www.public.asu.edu/~bdegreg/crystal...
LaboTex
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.
http://www.labosoft.com.pl/
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/
SPEC / Certified Scientific Software
A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories.
http://www.certif.com/
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
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://www.mbg.duth.gr/~glykos/Qs.html
CAOS
A crystallographic package for crystal structure determination from single crystal diffraction data.
http://www.ccp14.ac.uk/ccp/web-mirrors/cao...
CCP4
Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
http://www.dl.ac.uk/CCP/CCP4/main.html
RPluto
An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms.
http://www.ccdc.cam.ac.uk/free_services/rp...
BUSTER-TNT
A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
http://www.globalphasing.com/buster/
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.
http://www.xpowder.com
TOPXD
Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.
http://harker.chem.buffalo.edu/public/topx...
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.
http://www.amiravis.com/
Crystal Studio
Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform.
http://www.crystalsoftcorp.com/CrystalStud...
Diamond - Visual Crystal Structure Information System
an MS Windows application for the exploration and drawing of crystal structures.
http://www.crystalimpact.com/diamond
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2006