Links/Software | Department of Chemistry and Biochemistry | University of Maryland

Organizations

ACA - American Crystallographic Association

ICDD® - International Centre for Diffraction Data

IUCr - the International Union of Crystallography

World Directory of Crystallographers

Vendors

STOE & Cie, Gmbh

Crystallographic Software

Repositories

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

Crystallographic: Powder

GSAS (A.C. Larsen and R.B. Von Dreele) or ftp://ftp.lanl.gov/public/gsas/

EXPGUI (B. H. Toby)

LHPM-Rietica (B.A. Hunter and C.J. Howard) or ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/

FOX (VincentFavreNicolin)

EXPO (from SirWare package)

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

Materials Studio suite (Accelrys Inc.)

Jade and jPOWD (MDI, Materials Data Inc.)

BGMN (J. Bergmann)

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

LMGP suite (J. Laugier and B. Bochu) or http://www.ccp14.ac.uk/tutorial/lmgp/

CRYSFIRE (R. Shirley)

Software for Powder Diffraction Indexing

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

Crystallographic: Single Crystal

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

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.

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

Crystals - package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS

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

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

Crystallographic: General, Drawing, Etc.

WLepage (T. Spek) -

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

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

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

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

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®)

NIST Crystal Data by National Institute of Standards and Technology

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

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

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

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

Nucleic Acids Database (NDB) by Rutgers University

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

Mineralogy Database

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

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

Web3D repository of VRML (Virtual Reality Modeling Language) viewers

Cortona® VRML Client plug-in Web3D viewer

Cosmo 3D playe™ plug-in VRML viewer

Maximum entropy method - image processing and reconstruction

ACS Periodic Table

Crystallographic Font

Growing Crystals That Will Make Your Crystallographer Happy!

Motion in crystal at 300°C