VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

被引:18926
作者
Momma, Koichi [1 ]
Izumi, Fujio [1 ]
机构
[1] Natl Inst Mat Sci, Quantum Beam Unit, Tsukuba, Ibaraki 3050044, Japan
关键词
ELECTRON-DENSITY; SIMULATIONS;
D O I
10.1107/S0021889811038970
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3, implementing new features including drawing the external morphology of crystals; superimposing multiple structural models, volumetric data and crystal faces; calculation of electron and nuclear densities from structure parameters; calculation of Patterson functions from structure parameters or volumetric data; integration of electron and nuclear densities by Voronoi tessellation; visualization of isosurfaces with multiple levels; determination of the best plane for selected atoms; an extended bond-search algorithm to enable more sophisticated searches in complex molecules and cage-like structures; undo and redo in graphical user interface operations; and significant performance improvements in rendering isosurfaces and calculating slices.
引用
收藏
页码:1272 / 1276
页数:5
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