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VESTA : a three‐dimensional visualization system for electronic and structural analysis
Author(s) -
Momma Koichi,
Izumi Fujio
Publication year - 2008
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889808012016
Subject(s) - visualization , ellipsoid , bond length , computer graphics (images) , computer graphics , crystal (programming language) , physics , crystallography , computer science , crystal structure , materials science , chemistry , artificial intelligence , astronomy , programming language
A cross‐platform program, VESTA , has been developed to visualize both structural and volumetric data in multiple windows with tabs. VESTA represents crystal structures by ball‐and‐stick, space‐filling, polyhedral, wireframe, stick, dot‐surface and thermal‐ellipsoid models. A variety of crystal‐chemical information is extractable from fractional coordinates, occupancies and oxidation states of sites. Volumetric data such as electron and nuclear densities, Patterson functions, and wavefunctions are displayed as isosurfaces, bird's‐eye views and two‐dimensional maps. Isosurfaces can be colored according to other physical quantities. Translucent isosurfaces and/or slices can be overlapped with a structural model. Collaboration with external programs enables the user to locate bonds and bond angles in the `graphics area', simulate powder diffraction patterns, and calculate site potentials and Madelung energies. Electron densities determined experimentally are convertible into their Laplacians and electronic energy densities.