Abstract

Since its original release, the popular crystal structure visualization program Mercury has undergone continuous further development. Comparisons between crystal structures are facilitated by the ability to display multiple structures simultaneously and to overlay them. Improvements have been made to many aspects of the visual display, including the addition of depth cueing, and highly customizable lighting and background effects. Textual and numeric data associated with structures can be shown in tables or spreadsheets, the latter opening up new ways of interacting with the visual display. Atomic displacement ellipsoids, calculated powder diffraction patterns and predicted morphologies can now be shown. Some limited molecular-editing capabilities have been added. The object-oriented nature of the C++ libraries underlying Mercury makes it easy to re-use the code in other applications, and this has facilitated three-dimensional visualization in several other programs produced by the Cambridge Crystallographic Data Centre.

Keywords

VisualizationMercury (programming language)Computer scienceComputer graphics (images)CrystallographyChemistryProgramming languageData mining

Affiliated Institutions

Related Publications

Publication Info

Year
2006
Type
article
Volume
39
Issue
3
Pages
453-457
Citations
6894
Access
Closed

External Links

View on DOI.org

Social Impact

Altmetric
PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

6894
OpenAlex

Cite This

Clare F. Macrae, Paul R. Edgington, Patrick McCabe et al. (2006). <i>Mercury</i>: visualization and analysis of crystal structures. Journal of Applied Crystallography , 39 (3) , 453-457. https://doi.org/10.1107/s002188980600731x

Identifiers

DOI
10.1107/s002188980600731x