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Visualization Programs

VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. VESTA runs on Windows, Mac OS X, and Linux. It is contributed free of charge for non-commercial users.

AVOGADRO is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture. Easy to install and all source code is available under the GNU GPL. Cross-Platform: Linux, and Mac OS X.

XCrysden is a crystalline and molecular structure visualization program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It runs on GNU/Linux, MAC OSX (requires X11) and Windows (requires CYGWIN).


A general reference on DFT: “A primer in Density Functional Theory” Fiolhais, Carlos; Nogueira, Fernando; Marques, Miguel A. L. (Eds.) 2003, XIII,256p., Hardcover, Springer (ISBN: 3-540-03083-2)

NIC Series site where you can find relevant papers:

Chemical Bonding Analysis in Direct Space - Electron Localization Function

Crystalline Structures

Bilbao server for Crystallography contains symmetry information and k-vector notations for all the 230 space groups

Mineral-related links from Mineralogical Society of America,

Mineralogy Database gives us detailed explanations with pictures of many crystals.

American Mineralogist Crystal Structure Database

Useful URL list:

ICSD (Inorganic Crystal Structure Database) for WWW The free part of the excellent database is small (3,325 out of 76,480 in 2004), still it may be useful.

Teaching Pamphlets for Crystallography are available at the IUCr site You might also be interested in some hyperlinks there.

About CIF (Crystallographic Information File)

SINCRYS (Information Server for Crystallography)

The mincryst crystallographic database, with 6000 minerals


The phonon dispersion curves of metals are collected in Landolt-Boernstein Tables, volume 13, subvolume a, by P.H. Dederichs, H. Schober, D.J.Sellmyer (1981)

Book of Bilz and Kress edited by Springer Verlag See

Periodic Table

The following URL might help, when you would like to check the periodic table of the elements via internet:

The Electronic Periodic Table of the Elements The source (epte.tar.gz, 9MB) is available, under GPL.


Atomic Reference Data for electronic structure calculations by Svetlana Kotochigova, Zachary Levine, Eric Shirley, Mark Stiles and Charles Clarck. The table of “Atomic total energies and eigenvalues” for the ground electronic configuration are available here.

Web site about ab initio calculations of material properties

The Fermi Surface Database: Images available in the Periodic Table T.-S. Choy, J. Naset, J. Chen, S. Hershfield, and C. Stanton. A database of fermi surface in virtual reality modeling language (vrml). Bulletin of The American Physical Society, 45(1):L36 42, 2000.

compat/programs.txt · Last modified: 2014/10/19 18:31 by Matteo Giantomassi