Crystallography World Wide - CNSL - Crystallographic Software

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Crystallographic Nexus Software
Library (CNSL)

Virtual Internet/Virtual World Wide Web on CD-ROM

Crystallographic Software

The Xtal Nexus Homepage is at http://lachlan.bluehaze.com.au/stxnews/nexus/

Supported and sponsored by:

. . $[Collaborative Computational Project Number 14 for Single Crystal and Powder Diffraction (CCP14)]$
IUCR: [Real | On CD-ROM] . . CCP14: [Real | On CD-ROM]

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: lc *at* bluehaze.com.au

Information Included

Brief Description of the Software
Availability on the Internet
Local Directory on the CNSL CD

Crystallographic Software mirrored on the CD-ROM

Armel Le Bail's Homepage
- E-mail: alb@cristal.org
- 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
- E-mail: tcozawa0123 "at" yahoo.co.jp
- At http://www.toycrate.org/
- Located in the /nexus/ballstic/ directory on the CD
BGMN Fundamental Parameters Rietveld
- E-mail: support@bgmn.de
- Includes functional demonstration versions for DOS and Windows95
- At http://www.bgmn.de/
- Located in the /nexus/rietveld/bgmn/index.htm directory on the CD
CAOS Single Crystal Suite
- E-mail: riccardo.spagna@ic.cnr.it
- At http://www.ic.cnr.it/caos/index.html
CCP14 (Collaborative Computational Project for Single Crystal and Powder Diffraction)
- E-mail: ccp14@ccp14.ac.uk
- Webpages and tutorials. Most of the mirrored programs are included in their separate areas on this CD.
- Real at http://www.ccp14.ac.uk
- On CD at /nexus/ccp14/web/index.htm
CMPR, EXPGUI, Portable Logic - Brian Toby
- E-mail: brian.toby@anl.gov
- The Portable CMPR program site: Home Site
- Intro to EXPGUI: Home Site
- The Portable LOGIC Site: Home Site
- Program Downloads: Home Site | [On The CD]
ConvX / Convert for Windows - CRI, New Zealand
- E-mail: m.bowden@irl.cri.nz
- http://www.ccp14.ac.uk/ccp/web-mirrors/convx/
- Mass Powder XRD data interconversion
- On CD at /nexus/conv-cri/convert.htm
Convert for MS-Windows and the new Powder software (tutorials on CCP14 Site)
- E-mail: nita.dragoe@lpces.u-psud.fr
- Powder XRD data interconversion and User-friendly Unit-Cell Refinement by Nita Dragoe.
- Powder can handle energy dispersive data. Merging of multiple XRD patterns, with correct calculation of ESDs.
- At http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/zip/
- On CD at /nexus/ndragoe/
Crunch for UNIX Single Crystal Structure Solution Software
- E-mail: rag @ chem.leidenuniv.nl
- On the web at http://www.bfsc.leidenuniv.nl/software/crunch/
- Locally on CD-ROM at nexus/crunch/software/crunch/index.html
GUI WinCRYSTALS 2000 Single Crystal Suite/Single Crystal Refinement Software
- E-mail: david.watkin @ chem.ox.ac.uk
- by D.J. Watkin, C.K. Prout, J.R. Carruthers, P.W. Betteridge, R.I. Cooper. (Chemical Crystallography Laboratory, Oxford University, UK)
- On the web at http://www.xtl.ox.ac.uk/
- Locally on CD-ROM at nexus/crystals/xtl/download.html
Robin Shirley CRYSFIRE Powder Indexing Suite for DOS
- Robin Shirley (1941-2005)
- Real at: http://www.ccp14.ac.uk/ccp/web-mirrors/crys-r-shirley/
- Located in the CD at /nexus/crys/
Dicvol04 / Dicvol 2004 / Dicvol 2006 (Louer and Boultif) for DOS/Windows
- daniel.louer@free.fr
- On the Web at http://www.ccp14.ac.uk/ccp/web-mirrors/dicvol/
- On CD at nexus/dicvol/
DIRDIF Single Crystal Structure Software for DOS (refer to Louis Farrugia site for Dirdif for Windows)
- E-mail: PTBeurskens@hetnet.nl
- Single Crystal Structure Solution - Patterson and Fragment searching methods.
- Website http://www.xtal.science.ru.nl/dirdif/software/dirdif.html
Discus (DIffuse SCattering and defect strUcture Simulation)
- Including Tutorial on X-ray diffraction by Thomas Proffen and Reinhard Neder
- E-mail: reinhard.neder@mail.uni-wuerzburg.de and tproffen@lanl.gov
- Interactive Tutorial about Diffraction: http://www.mineralogie.uni-wuerzburg.de/crystal/teaching/
- Interactive Tutorial about Diffraction on CD at /nexus/discus/~proffen/teaching/teaching.htm
- Discus and PDFgetN on CD at /nexus/discus/ftp/
DRAWxtl for UNIX and PC (Larry Finger, Martin Kroeker and Brian Toby)
- E-mail: Larry.Finger@lwfinger.net and martin@ruby.chemie.uni-freiburg.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.
- Please report any use of the DRAWxtl software to Larry Finger so that new users can be provided information on new releases.
- At http://home.att.net/~larry.finger/drawxtl/index.html
- Located in the /nexus/drawxtl/index.htm directory on the CD
FOX and ObjCryst++
- E-mail: Vincent Favre-Nicolin : vincefn@users.sourceforge.net
- 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))
- (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.
- At http://objcryst.sourceforge.net/ObjCryst/
- At http://objcryst.sourceforge.net/Fox
- Download on CD at /nexus/fox/
FULLPROF for DOS, Windows and Linux
- E-mail: jrc@ill.fr
- Rietveld Powder X-ray Diffraction Software - with Winplotr Graphics and Analysis Software - peak profiling, Rietveld Plots, interface to windicvol and creation of Fullprof files. GFOUR Fourier for Windows.
- Fullprof / Winplotr website http://www.ill.fr/dif/Soft/fp/index.html
- Located in the /nexus/rietveld/fullprof/index.html directory on the CD
GSAS for DOS - Bob von Dreele and Alan Larsen
- E-mail: vondreele@anl.gov
- Rietveld Powder X-ray Diffraction Software for DOS/Windows and Linux.
- At http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/
- Located in the /nexus/rietveld/gsas/ directory on the CD
Jana2000 for Windows and UNIX - Vaclav Petricek & Michal Dusek
- E-mail: petricek@fzu.cz
- JANA2000 is a system for solving and refining regular, modulated and composite structures from monocrystal diffraction data - including data reduction and calcuations such as Fourier, etc.
- Website at http://www-xray.fzu.cz/jana/Jana2000/jana.html
- Located on CD-ROM at /nexus/jana-sds/Jana2000/jana.htm directory on the CD
- Installers on FTP site at ftp://ftp.fzu.cz/pub/cryst/jana2000/
- Installers located on CD-ROM at /nexus/jana-sds/ftp/ directory on the CD
Koalariet Rietveld and XFIT peak profiling for Win95
- E-mail: ccp14@ccp14.ac.uk
- Completely Original (Sep 97) Rietveld program - 1st version. Uses peak fitting algorithms of Coehlo and Cheary.
- At http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
- Located in the /nexus/rietveld/koalarie directory on the CD
LMGP Suite for Windows (tutorials on CCP14 Site)
- E-mail: jean.laugier@free.fr
- OrientExpress, Poudrix, Indx, Celref, Chekcell, Equiv, Dispano, Wulff
- [LMGP Suite on the Web] |
- [LMGP suite on the CD]
Luca Lutterotti Rietvelds - MAUD and Rietquan
- E-mail: Luca.Lutterotti@ing.unitn.it
- Rietquan Rietveld for Windows, MAUD Rietveld (Quant, Stress, Texture) for Java, Rietquan for Windows
- At http://www.ing.unitn.it/~maud/
- [MAUD and Rietquan on the CD]
Marching Cubes 3D Fourier Map Viewer for Crystals and WinGX single crystal suites
- E-mail: Michal.Husak@vscht.cz
- At http://www.vscht.cz/min/mce/
- Located in the /nexus/mcubes/index.html directory on the CD
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/sci/ortep/ortep.html
Ortep-3 for Windows (GUI based version of ORTEP-III) (plus WinGX complete Single Crystal Suite) by Louis Farrugia
- E-mail: louis@chem.gla.ac.uk
- Including WinGX single crystal suite - includes Fourier Map viewing, and a few 100 other good things.
- At http://www.chem.gla.ac.uk/~louis/software/
- Executable located (including links to WinGX) in the /nexus/farrugia/software/index.htm
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)
- E-mail: a.l.spek@chem.uu.nl
- Updated often with new structure validation options and features.
- At http://www.cryst.chem.uu.nl/platon/
- Website on CD at /nexus/platon/platon/index.htm
- FTP download: ftp://xraysoft.chem.uu.nl/pub/
- Platon source on CD at /nexus/platon/ftp/
Powder Cell for DOS and for Windows
- E-mail: w.kraus@bam.de and gert.nolze@bam.de
- Crystal structure drawing and calculation of corresponding powder pattern.
- At http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html
- Website on CD at: /nexus/powdcell/web/a_v/v_1/powder/e_cell.htm directory on the CD
- Download at ftp://ftp.bam.de/Powder_Cell/
- Download on CD at: /nexus/powdcell/ftp/ directory on the CD
RIETAN-2000 Rietveld for Windows and UNIX (GPL'd)
- E-mail: fujioizumi@mac.com
- Rietveld Powder X-ray Diffraction Software
- At http://homepage.mac.com/fujioizumi/rietan/angle_dispersive/angle_dispersive.html
- Located on CD-ROM at /nexus/rietveld/fatriet/angle_dispersive.html
SnB (Shake-and-Bake) Webpage
- E-mail: snb-requests@hwi.buffalo.edu
- Direct methods structure solving of big structures.
- SnB site on the Web: http://www.hwi.buffalo.edu/SnB/

Shelx Webpage
- E-mail: gsheldr@shelx.uni-ac.gwdg.de
- Direct methods and structure refinement software
- Shelx website: http://shelx.uni-ac.gwdg.de/SHELX/index.html
Sirware - Webpage with registration forms and Manuals.
- E-mail: sirmail@ic.cnr.it
- Expo, Sir97 and old Sir92, Sirpow, Extra, Sir2006, Quanto
- At http://www.ic.cnr.it/

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,
- Was 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/
Superflip - structure solution software using Charge Flipping
- E-mail: lukas.palatinus@epfl.ch
- At http://superspace.epfl.ch/superflip/
- Located in the CD at /nexus/superflip/index.htm
Tim Holland and Simon Redfern Software - UNITCELL
- E-mail: tjbh@esc.cam.ac.uk and satr@esc.cam.ac.uk
- Unit Cell Refinement
- Obtainable on the web at http://www.esc.cam.ac.uk/astaff/holland/UnitCell.html
- Located in the CD at /nexus/holland/

Variable Count Time (VCT) Information for DOS - Madsen and Hill
- E-mail: ccp14@ccp14.ac.uk
- Includes XRDTIME.EXE for Determining VCT Counting Time Strategies.
- At http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/
- Located in the /nexus/vct directory on the CD
WinGX and GUI WinORTEP by Louis Farrugia
- E-mail: louis@chem.gla.ac.uk
- Includes WinGX Single Crystal Suite - recommended.
- At http://www.chem.gla.ac.uk/~louis/software/
- Executable located (including links to WinGX) at /nexus/farrugia/software/index.htm
Koalariet Rietveld and XFIT peak profiling for Win95
- E-mail: ccp14@ccp14.ac.uk
- Completely Original (Sep 97) Rietveld program - 1st version. Uses peak fitting algorithms of Coehlo and Cheary.
- At http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
- Located in the /nexus/rietveld/koalarie directory on the CD
XFIT for Windows 3.1, X-ray Line Profile Fitting Program, plus FOURYA
- E-mail: ccp14@ccp14.ac.uk
- Includes FOURYA for Windows for Line Profile Fourier Analysis
- Updated version is a part of Koalariet/XFit for Win95
- Fundamental Parameters approach of Bob Cheary and Alan Coehlo
- At http://www.ccp14.ac.uk/ccp/ccp14/ccp14-by-program/xfit-koalariet/xfit-win3.11/
- Located in the /nexus/xfit directory on the CD
XLAT for DOS
- Bernhard Rupp bernhardrupp "at" sbcglobal.net
- Powder X-ray Diffraction Unit Cell Refinement software
- At http://www.ruppweb.org/ftp_warning.html
- Located in the /nexus/xlat directory on the CD

What's New!

Crystallography Software | Utility Software

Virtual World Wide Web (VWWW) | Internet Software

2nd June 2007 - [Web Page Maintainer] - Acknowledgements