<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data
2011/10/28 by Koichi Momma, Fujio Izumi · 287 citations
Chemical Engineering · Materials Science · #Catalysis and Oxidation Reactions #X-ray Diffraction in Crystallography #Machine Learning in Materials Science
paper · doi:10.1107/s0021889811038970
Abstract
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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- Conductive 2D metal-organic framework for high-performance cathodes in aqueous rechargeable zinc batteries. [europepmc]
- A sodium-ion sulfide solid electrolyte with unprecedented conductivity at room temperature. [europepmc]
- Semiconductor Gas Sensors: Materials, Technology, Design, and Application. [europepmc]
- Molecular representations in AI-driven drug discovery: a review and practical guide. [europepmc]
- A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer. [europepmc]
- Characterisation of oxygen defects and nitrogen impurities in TiO 2 photocatalysts using variable-temperature X-ray powder diffraction. [europepmc]
- Tuning local chemistry of P2 layered-oxide cathode for high energy and long cycles of sodium-ion battery. [europepmc]
- Dual-atom Pt heterogeneous catalyst with excellent catalytic performances for the selective hydrogenation and epoxidation. [europepmc]
- A cost-effective and humidity-tolerant chloride solid electrolyte for lithium batteries. [europepmc]
- Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements. [europepmc]
- Rational design of a topological polymeric solid electrolyte for high-performance all-solid-state alkali metal batteries. [europepmc]
- Anion-enrichment interface enables high-voltage anode-free lithium metal batteries. [europepmc]
- A reflection on polymer electrolytes for solid-state lithium metal batteries. [europepmc]
- Scaling deep learning for materials discovery. [europepmc]
- Dopant-additive synergism enhances perovskite solar modules. [europepmc]
- Direct observation of altermagnetic band splitting in CrSb thin films. [europepmc]
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