Virtual Internet/Virtual World Wide Web on CD-ROM
Crystallographic Software
The Xtal Nexus Homepage is at
http://www.unige.ch/crystal/stxnews/nexus/index.htm
Software in the Library has been inserted with the permission of website and/or FTP site custodians.
If you know that any of the software that should not be included for any reason (author's request,
distribution limitations, etc), please contact the Web Page Maintainer so
it can be deleted or appropriate permissions obtained.
Web Page Maintained by: [Real
| Virtual -
Lachlan Cranswick, Email:
lachlan@melbpc.org.au
Information Included
- Brief Description of the Software
- Availability on the Internet
- Local Directory on the CNSL CD
When possible, the date or version number of the software is included in case
people can suggest where the latest versions of the software are located.
- AXES for DOS
- Armel Le Bail's Homepage
- E-mail: armel@fluo.univ-lemans.fr
- Including VRML, SDPD-D Structure Determination from Powder Diffraction,
ARITVE Rietveld Software for Modelling Glassy Materials,
STRUVIR/Struplo Software, 6-Connected 3D nets in VRML, ESPOIR Monte Carlo Structure Solution software
and Crystallographic Software Museum
- Real at http://sdpd.univ-lemans.fr/
- Virtual on CD at /nexus/albweb/univ-lem/index.htm
- Balls and Sticks for Windows - Sung J. Kang & Tadashi C. Ozawa
- BGMN Fundamental Parameters Rietveld
- CAOS Single Crystal Suite
- Capilliary Loader Postscript Files - Feb 1996.
- CChem for BBC, PC-DOS and RISC-OS
- Computational Crystallography Toolbox (CCTBX)
- CCP14 (Collaborative Computational Project for Single Crystal and Powder Diffraction)
- CMPR, GSAS, EXPGUI, Portanble Logic - Brian Toby
- Chime (including Protein Explorer Versions) (Like rasmol but shows molecules inside a web page)
- Convert for Windows - CRI, New Zealand
- Convert for MS-Windows and the new Powder software (tutorials on CCP14 Site)
- Crunch for UNIX Single Crystal Structure Solution Software
- CRUSH: the "Rigid Unit Mode" program - Martin Dove, Kenton Hammonds
- GUI WinCRYSTALS 2000 Single Crystal Suite/Single Crystal Refinement Software
- Robin Shirley CRYSFIRE Powder Indexing Suite for DOS
- DBWS
- Debvin Rietveld
- DICVOL91 (Louer) for DOS
- Powder X-ray Diffraction Indexing software
- Obtainable via Armel Le Bail site, Winplotr and Crysfire.
- DIRDIF Single Crystal Structure Software for DOS (refer to Louis Farrugia site for Dirdif for Windows)
- Discus (DIffuse SCattering and defect strUcture Simulation)
- DRAWxtl for UNIX and PC (Larry Finger and Martin Kroeker)
- E-mail: Larry.Finger@lwfinger.net and martin@oc2.oc.chemie.th-darmstadt.de
- a program to display crystal structures for
dissemination across the net using the Virtual Reality
Modeling Language (VRML), and for publication using the
Persistence of Vision Ray Tracer (POV-RAY) scene language.
- At
http://home.att.net/~larry.finger/drawxtl/index.html
- Located in the
/nexus/drawxtl/index.htm directory on the CD
- FULLPROF for DOS, Windows and Linux
- GSAS for DOS - Bob von Dreele and Alan Larsen
- E-mail: vondreele@lanl.gov
- Rietveld Powder X-ray Diffraction Software for DOS/Windows and Linux. Also check Brian Toby's site and area
on the CD for a full GSAS and EXPGUI setup installer for Windows - and RPM for Linux.
- At
ftp://ftp.lanl.gov/public/gsas/
- Located in the
/nexus/rietveld/gsas directory on the CD
- GULP Web Page - Julian Gale
- ICSD
- ITO for DOS
- Powder X-ray Diffraction Indexing software
- Obtainable via Armel Le Bail site and Crysfire software by Robin Shirley.
- Jana2000 for Windows and UNIX - Vaclav Petricek & Michal Dusek
- Koalariet Rietveld and XFIT peak profiling for Win95
- J. Ian Langford's LAPOD Unit Cell Refinement for DOS
- LMGP Suite for Windows (tutorials on CCP14 Site)
- LHPM/Rietica for Win95 from ANSTO
- Luca Lutterotti Rietvelds
- Marching Cubes 3D Fourier Map Viewer for Crystals and WinGX single crystal suites
- Marvin Webpage and Database of Published Interatomic Parameters
- ObjCryst++ and FOX
- E-mail: Vincent Favre-Nicolin : Vincent.Favre-Nicolin@cryst.unige.ch
- (ObjCryst++ is a Crystallographic computing library, which provides high-level objects to create crystallographic programs. This library is optimized for the global optimization
of crystal structures from diffraction data. A preliminary version of ObjCryst++ is already available with full documentation.
FOX - Free Objects for Xtallography FOX is a program for the global optimization of crystal structures, mainly from powder diffraction patterns (neutrons, X-Ray).
Components of the crystal structure can be described as atoms, molecules using a Z-Matrix description or polyhedras (for inorganic samples))
- At
http://objcryst.sourceforge.net/
- Website on CD at
/nexus/objcryst/web/index.htm
- FTP download at
http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/objcryst/
- Download on CD at
/nexus/objcryst/ftp/
- ORTEP III site (Michael N. Burnett and Carroll K. Johnson)
- E-mail: ortep@ornl.gov
- Crystal structure drawing and calculation of corresponding
powder pattern; plus "he Topology of Crystallographic Groups and Simple Crystal Structures ".
- At
http://www.ornl.gov/ortep/ortep.html
- Ortep-3 for Windows (GUI based version of ORTEP-III) (plus WinGX complete Single Crystal Suite) by Louis Farrugia
- ORTEX - PC Software Suite for Single Crystallography - University College Galway, Ireland
- E-mail: p.mcardle@nuigalway.ie
- Ortex, Difabs, Rasmov Structure Animation, Absen, Draw, Modified Shelx 86, Shelx93 and Shelx97 - MS-Windows
- Now including tutorial pages on its use.
- At
http://www.nuigalway.ie/cryst/software.htm
- PLATON for UNIX and source code (refer to the Louis Farrugia WinGX site for Platon for Windows)
- Powder Cell for DOS and for Windows
- PowderX Powder Diffraction Analysis with WinTreor Indexing.
- E-mail: chengdon@aphy.iphy.ac.cn
- Contact the author, Cheng Dong on E-mail: chengdon@aphy.iphy.ac.cn for the password for the ZIP file.
- PowderX on the Web
- PSSP for DOS and Linux
- E-mail: peter.stephens@sunysb.edu
- PSSP is "used to solve molecular crystal structures from X-ray powder diffraction data using the simulated annealing algorithm. The molecules can be rigid or flexible and the
asymmetric unit can contain of one or more molecules."
- At
http://powder.physics.sunysb.edu/programPSSP/pssp.html
- Located in the /nexus/pssp/pssp.htm
directory on the CD
- Rasmol - Windows, Apple Mac and UNIX
- RIETAN-2000 Rietveld for Windows and UNIX (GPL'd)
- SnB (Shake-and-Bake) Webpage
- SIMPRO - DOS
- SIMREF - DOS
- E-mail: harald.ritter@uni-tuebingen.de
- Simultaneous Rietveld Refinement with Multiple Powder Datasets,
including Incommensurate/Modulated Structures
- At
http://www.uni-tuebingen.de/uni/pki/
- MEED - DOS
- Sirware - Webpage with registration forms and Manuals.
- Space Group Explorer (SPE) for Windows
- E-mail: max@softhard.sk
- "This program gives you immediate access to much of the information which is
available in the International Tables for Electron Crystallography, on-line in your
own PC. "
- Further Information from
http://www.calidris-em.com/archive.htm
- SGINfo
- Stefan Krumm Powder XRD and Clay Analysis software for Windows
- E-mail: krumm@geol.uni-erlangen.de
- New virtual crystallographic calculators - slit systems, etc
- WINFIT - Powder X-ray Diffraction profile fitting, size strain analysis.
- THETA - d-spacings to/from 2-thetas.
- REGRESS - Simple regression and correlation analysis; supports Windows
clipboard and wmf-files for graphics exchange
- CNTRIFGE - Calculates settling times for grain-size separation by centrifuge methods
- ATERBURG - Program for calculation of settling times, grain diameters, falling heights
- QFAC - calculation of the broadening descriptor "Q" (Reynolds, 1989) for mixed
layer clays; separation of mixed-layer and crystallite size, broadening,
identification of mixed layer species
- WINSTRUC - calculation of 00l X-ray patterns, structure factors and LP-factors
for discrete clay minerals (simulation of different instruments,
- Real at
http://www.geol.uni-erlangen.de/html/software/soft.html
- Software via Web on CD at
/nexus/krumm/web-mirr/ccp/krumm/html/software/soft.htm
- Software via FTP Site on CD (website does not link 100%) at
/nexus/krumm/ccp/ccp14/ftp-mirr/krumm/Software/
- Steffan Weber's Crystallographic DOS Software for Quasicrystals
and related software.
- E-mail: steffenweber@attbi.com
- Includes, Polyhedra, Tiling, VSV, Periodic Table, Koqua, 2D-plot, Stereographs,
Fourier, XRShape, Structure Viewer, RSDP, Plane-Groups, XRDIFF, QREFGEN.
- Real at
http://www.jcrystal.com/
- Tim Holland and Simon Redfern Software - UNITCELL
- Valist (bond valence software) for Windows by Andrew Wills, I.D. Brown
- Variable Count Time (VCT) Information for DOS - Hill and Madsen
- WinGX and GUI WinORTEP by Louis Farrugia
- WinMPROF Rietveld
- Wulff Net Postscript File
- Koalariet Rietveld and XFIT peak profiling for Win95
- XFIT for Windows 3.1, X-ray Line Profile Fitting Program, plus FOURYA
- XLAT for DOS
- XND - DOS and UNIX
- Xtalview for Linux - Real Space Refinement software for Protein Crystallography - Duncan E. McRee
- The Xtal Single Crystal Suite - Xtal Suite
- ZEFSA GPL'd Source Code
- E-mail: mwdeem@chinook.rice.edu
- "ZEFSA II (GPL'd - GNU Public Licence Distribution) performs real-space structure solution of zeolites from powder data using Simulated Annealing and Parallel Tempering."
- At
http://www.mwdeem.rice.edu/zefsaII/
- Located in the /nexus/zefsa/index.htm
directory on the CD
1st June 2003 -
[Web Page Maintainer] -
Acknowledgements