Department of Chemistry & Biochemistry, University of Maryland, College Park, MD 20742

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Links/ Software

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Organizations

ACA - American Crystallographic Association

 

http://www.hwi.buffalo.edu/ACA/

ICDD® - International Centre for Diffraction Data

 

http://www.icdd.com/

IUCr - the International Union of Crystallography

 

http://www.iucr.org/

World Directory of Crystallographers

 

http://www.iucr.org/iucr-top/wdc/

       

Vendors

Bruker AXS

 

http://www.bruker-axs.com/production/indexnn.htm

PANalytical

 

Rigaku

 

http://www.rigaku.com/xrd/index.jsp

STOE & Cie, Gmbh

 

http://www.stoe.com/products/index.htm

       

Crystallographic Software

Repositories

 

 

CCP14: the Collaborative Computational Project Number 14 for Single Crystal and Powder Diffraction

 

http://www.ccp14.ac.uk/

List of Rietveld software for PC and Mac and related utilities

 

http://www.unige.ch/crystal/stxnews/riet/faq/progs/riet-pc.htm or http://ccp14.sims.nrc.ca/ccp/ccp14/ftp-mirror/howardflack/pub/soft/crystal/stxnews/riet/faq/progs/riet-pc.htm

SINCRIS - Software for crystallography

 

http://www.iucr.org/sincris-top/logiciel/

Crystallographic: Powder

 

 

GSAS (A.C. Larsen and R.B. Von Dreele)

 

http://public.lanl.gov/gsas/ or ftp://ftp.lanl.gov/public/gsas/

EXPGUI (B. H. Toby)

 

http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_intro.html

LHPM-Rietica (B.A. Hunter and C.J. Howard)

 

http://www.ccp14.ac.uk/tutorial/lhpm-rietica/index.html or ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/

FOX (VincentFavreNicolin)

 

http://objcryst.sourceforge.net/Fox/

EXPO (from SirWare package)

 

http://www.irmec.ba.cnr.it/

WinCSD (L.Akeslrud, Yu.Grin, V.K.Pecharsky, and P.Y.Zavalij)

 

http://www.chem.umd.edu/facility/xray/Zavalij/CSD.html

Materials Studio suite (Accelrys Inc.)

 

http://www.accelrys.com/

Jade and jPOWD (MDI, Materials Data Inc.)

 

http://www.materialsdata.com/

BGMN (J. Bergmann)

 

http://www.bgmn.de/methods.html, http://www.bgmn.de/

Xfit-Koalariet (R.W. Cheary & A.A. Coelho) - Empirical and Fundamental Parameters Peak Profiling Software

 

http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm

LMGP suite (J. Laugier and B. Bochu)

 

http://www.inpg.fr/LMGP or http://www.ccp14.ac.uk/tutorial/lmgp/

ChekCell

 

http://www.ccp14.ac.uk/tutorial/lmgp/index.html - chekcell

CRYSFIRE (R. Shirley)

 

http://www.ccp14.ac.uk/tutorial/crys/index.html

Software for Powder Diffraction Indexing

  http://www.ccp14.ac.uk/solution/indexing/

XRD2DScan - displaying and analyzing 2D X-ray diffraction patterns

 

http://www.ugr.es/~anava/xrd2dscan.htm

Crystallographic: Single Crystal

 

 

SHELX (G.M. Sheldrick) - set of programs for crystal structure determination from single-crystal diffraction data

 

http://shelx.uni-ac.gwdg.de/SHELX/index.html

Sir - the automatic solution of crystal structures by Direct and Patterson Methods. It can be used both for resolution and refinement of small/medium size crystal structures and for macromolecules with data up to 1.4-1.5 A.

 

http://www.ic.cnr.it/

WinGX (L.J. Farrugia) - system of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules

  http://www.chem.gla.ac.uk/~louis/software/wingx/index.html

Crystals - 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

WinCSD (L.Akeslrud, Yu.Grin, V.K.Pecharsky, and P.Y.Zavalij) - a program package for crystal structure treatment using X-ray/synchrotron/neutron experimental data from either powder or single crystal

 

http://www.chem.umd.edu/facility/xray/Zavalij/CSD.html

XD - A Computer program package for multipole refinement and Topological Analysis of charge densities from diffraction data

 

http://xd.chem.buffalo.edu/

Crystallographic: General, Drawing, Etc.

 

 

WLepage (T. Spek) -

 

http://www.ccp14.ac.uk/tutorial/lmgp/chekcell_lepage.html

VaList (A.S. Wills and I.D. Brown) - Bond valence sm calculation

 

ftp://ftp.ill.fr/pub/dif/valist/

Ortep (L.J. Farrugia) - thermal ellipsoid plots

 

http://www.chem.gla.ac.uk/~louis/software/ortep3/index.html

Platon (L.J. Farrugia) - a versatile crystallographic tool implementing a large variety of standard geometrical calculations

 

http://www.chem.gla.ac.uk/~louis/software/platon/index.html

Schakal (E. Keller) - the graphical representation of molecular and solid-state structure models

 

http://www.krist.uni-freiburg.de/ki/Mitarbeiter/Keller/schakal.html

       

Structure Databases

List of databases related to crystallography can be found at

 

http://www.iucr.org/cww-top/data.index.html.

PDF (Powder Diffraction File™) by the International Centre for Diffraction Data (ICDD®)

 

http://www.icdd.com/

NIST Crystal Data by National Institute of Standards and Technology

 

http://www.nist.gov/srd/nist3.htm

ICSD (Inorganic Crystal Structure Data) by FIZ (Fachsinformationzentrum)

 

http://www.fiz-informationsdienste.de/en/DB/icsd/produkte.html

CSD (Cambridge Structural Database) by Cambridge Crystallographic Data Centre (CCDC)

 

http://www.ccdc.cam.ac.uk/prods/csd/csd.html

CRYSTMET® (Metals and Alloys Database) by Toth Information Systems

 

http://www.tothcanada.com/Crystmet.htm

PDB (Protein Data Bank) by the Research Collaboratory for Structural Bioinformatics

 

http://www.rcsb.org/pdb/holdings.html

Nucleic Acids Database (NDB) by Rutgers University

 

http://ndb-mirror-2.rutgers.edu/

IZA zeolite database by International Zeolite Association (IZA) structure commission

 

http://www.iza-structure.org/databases/

Mineralogy Database

 

http://webmineral.com/

SDPD – Structure Determination from Powder Diffraction - Database of bibliography and methods by A. Le Bail

 

http://sdpd.univ-lemans.fr/iniref.html

UMD Structures database (P. Zavalij)

 

under development

       

Other Stuff:

 

 

Viewer Active X Control from Accelrys Inc. - inline 3D viewer for web pages and PowerPoint presentations

 

http://www.accelrys.com/products/dstudio/viewerpro/activex.html

Web3D repository of VRML (Virtual Reality Modeling Language) viewers

 

http://www.web3d.org/vrml/browpi.htm

Cortona® VRML Client plug-in Web3D viewer

 

http://www.parallelgraphics.com/products/cortona

Cosmo 3D playe™ plug-in VRML viewer

 

http://www.parallelgraphics.com/products/cortona

Maximum entropy method - image processing and reconstruction

 

http://www.maxent.co.uk/examples.htm

ACS Periodic Table   http://www.chemistry.org/portal/a/c/s/1/acsdisplay.html?DOC=sitetools/periodic_table.html
Crystallographic Font   http://x-seed.net/crystallography.ttf
Growing Crystals That Will Make Your Crystallographer Happy!   http://www.xray.ncsu.edu/GrowXtal.html
Motion in crystal at 300°C   http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/crush/pub/minp/movies/cris300.mpeg