<i>VESTA</i>: a three-dimensional visualization system for electronic and structural analysis
2008/05/13 by Koichi Momma, Fujio Izumi · 73 citations
Materials Science · Chemical Engineering · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Catalysis and Oxidation Reactions
paper · doi:10.1107/s0021889808012016
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.
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