Directory of Software Resources

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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.

• ASSC - Anomalous Scattering Signal Calculator

  http://assc.p.lodz.pl/
  A web-based program calculating the anomalous signal for a crystal of a given content.

• AutoDock

  http://autodock.scripps.edu/
  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.

• BRASS - Bremen Rietveld Analysis and Structure Suite

  http://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

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

• CAOS

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

• CaRIne Crystallography

  http://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.

• CCP14 - Collaborative Computational Project Number 14

  http://www.ccp14.ac.uk/
  Freely available crystallographic software for single crystal and powder diffraction.

• CCP4

  http://www.ccp4.ac.uk/
  Comprehensive computing suite for protein crystallography. VMS and Unix platforms.

• ConvX

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

• CrystalDesigner

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

• 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.

• Crystals

  http://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.

• 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.

• Debyer

  http://code.google.com/p/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

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

• DIBER

  http://diber.iimcb.gov.pl/
  Program reads diffraction data and predicts whether the crystal contains only protein, only DNA or a complex.

• DIRDIF

  http://www.xtal.science.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

  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.

• 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.

• EPMR

  http://www.epmr.info/
  A general-purpose program for crystallographic molecular replacement. Precompiled binaries available for Linux, Mac OS X and MS Windows.

• 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.

• 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.

• FOX

  http://fox.vincefn.net/
  A free, open-source program for the global optimization of crystal structures from powder diffraction data.

• Fullprof

  http://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

  http://bhapp.c2b2.columbia.edu/software/GRASP/
  Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.

• 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.

• GTECS3D

  http://www.gtecs.rwth-aachen.de/
  A program for graphtheoretical evaluation of extended network structures.

• HKL

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

• IUCr: Enhanced figures

  http://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

  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.

• KPLOT

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

• 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.

• 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.

• Multiwire Laboratories, Ltd: NorthStar

  http://www.multiwire.com/
  Software that automatically collects, find peaks, and indexes most back-reflection Laue images from Polaroid films. Windows platform.

• OlexSys

  http://www.olexsys.org/
  Offers Olex², a program for the determination, visualisation and analysis of molecular crystal structures.

• OrientExpress

  http://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.

• Oscail X

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

• Phenix

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

• 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.

• 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).

• publCIF

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

• 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.

• RPluto

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

• 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.

• SHELX-97

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

• ShelXle

  http://ewald.ac.chemie.uni-goettingen.de/shelx/eingabe.php
  A graphical user interface for the SHELXL structure refinement program. It combines an editor featuring syntax highlighting and an openGL representation of the structure.

• SINCRIS

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

• 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.

• 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.

• Symmation

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

• The Area Diffraction Machine

  https://github.com/joshualande/AreaDiffractionMachine
  The project homepage of the Area Diffraction Machine, an open source program for performing general two dimensional diffraction data analysis.

• 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.

• TOPXD

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

• Uppsala Software Factory

  http://xray.bmc.uu.se/usf/
  Software for macromolecular crystallography and structural biology.

• 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.

• 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.

• 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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