Journal of Applied Crystallography

Volume 41, Part 3 (June 2008)

computer programs

J. Appl. Cryst. (2008). 41, 653-658 [ doi:10.1107/S0021889808012016 ]

VESTA: a three-dimensional visualization system for electronic and structural analysis

K. Momma and F. Izumi

Abstract: 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.

Keywords: three-dimensional visualization; structural models; electron densities; computer programs; VESTA.