<i>VESTA</i>: a three-dimensional visualization system for electronic and structural analysis

TLDR

VESTA visualizes crystal structures using multiple model styles (ball‑and‑stick, space‑filling, polyhedral, wireframe, stick, dot‑surface, thermal‑ellipsoid) and displays volumetric data (electron/nuclear densities, Patterson functions, wavefunctions) as isosurfaces, bird’s‑eye views, and 2‑D maps, with color coding, translucency, and overlap options, while extracting crystal‑chemical information and enabling external program collaboration for bond analysis, diffraction simulation, and potential calculations. VESTA is a cross‑platform program that allows users to view structural and volumetric data in multiple windows with tabs.

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.