VESTA 3用于晶体、体积和形态数据的三维可视化

IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Koichi Momma, Fujio Izumi
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引用次数: 11918

摘要

VESTA是一个用于晶体学研究和电子态计算的三维可视化系统。它已经升级到最新版本VESTA 3,实现了新的功能,包括绘制晶体的外部形态;多个结构模型、体积数据和晶面的叠加;由结构参数计算电子密度和核密度;根据结构参数或体积数据计算Patterson函数;用Voronoi镶嵌法积分电子和核密度;多层等值面的可视化;选定原子的最佳平面的确定;扩展键搜索算法,可在复杂分子和笼状结构中进行更复杂的搜索;图形用户界面操作中的撤销和重做;在渲染等值面和计算切片方面也有显著的性能改进。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

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.

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来源期刊
Journal of Applied Crystallography
Journal of Applied Crystallography CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
7.80
自引率
3.30%
发文量
178
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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