1. Introduction

VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. Some of the novel features of VESTA are listed below. Deal with multiple structural models, volumetric data, and crystal morphologies in the same window.

Support multiple tabs corresponding to files.

Support multiple windows with more than two tabs in the same process.

Deal with virtually unlimited number of objects such as atoms, bonds polyhedra, and polygons on isosurfaces (theoretical limit on 32bit operating system is 1,073,741,823)

Support lattice transformation from conventional to non-conventional lattice by using matrix. The transformation matrix is also used to create superlattice and sublattice.

Visualize interatomic distances and bond angles that are restrained in Rietveld analysis with RIETAN-FP.

Transparent isosurfaces can be overlap with structural models.

Isosurface can be colored on the basis of another physical quantity.

Arithmetic operations among multiple volumetric data files.

High quality smooth rendering of isosurfaces and sections.

Export high-resolution graphic images exceeding Video card limitation. VESTA is a successor to two 3D visualization programs, VICS and VEND, in the VENUS (Visualization of Electron/NUclear and Structures) software package. VESTA runs on Windows, Mac OS X, and Linux. It is contributed free of charge for non-commercial users.

2. New features in VESTA 3

Visualization of crystal morphologies

Superimposition of multiple structural models, volumetric data, and crystal faces on the same Graphic Area

Visualization of isosurfaces with multiple levels

An extended bond-search algorithm to allow more sophisticated search in complex molecules, cage-like structures, etc.

Calculations of electron and nuclear densities from structure parameters

Calculations of Patterson-function densities from structure parameters or volumetric data

Integration of electron and nuclear densities by Voronoi tessellation

Significant performance improvements in rendering of isosurfaces and calculation of slices

Output information about principal axes and mean square displacements for anisotropic thermal motion

Determination of the best plane for selected atoms

Displaying labels of atoms

Customization of styles per sites or bond types

Customization of symmetry operations

Improvements in inputting files with various formats

Support of undo and redo in GUI operations

3. Supported file formats

4. Circumstances behind the development of VESTA

VESTA is originated from two GLUT- and GLUI-based applications, VICS and VEND, developed by Dr. Ruben A. Dilanian and Dr. Fujio Izumi during 2001-2004. They saw the light of day at the end of 2002 and, since then, continued their growth to be used widely in a variety of studies. However, we never get full satisfaction from their usability and performance. First, the combined use of VICS and VEND to visualize both crystal and electronic structures via text files is rather troublesome; on-the-fly visualization of these two kinds of images is highly desired. Second, their graphical user interface (GUI) is not very user-friendly because they are based on the old-fashioned toolkits, GLUT and GLUI, which have been no longer upgraded. Above all things, they require large system resources and source codes written in C language lack scalability owing to unrefined programming.At the end of June 2004, one of the main developer Dilanian leaved the project and both VICS and VEND became unlikely to continue its progress. Then I decided to create a new program employing a modern C++ GUI framework wxWidgets . We at first upgraded VICS to VICS-II with a new state-of-art GUI and further integrated VICS-II and VEND into the next-generation 3D visualization system VESTA, adding new capabilities.

Please refer to Home Page of Fujio Izumi for the further information about the VENUS package.