Mercury: visualization and analysis of crystal structures

• Published in: Journal of applied crystallography 2006-06, Vol.39 (3), p.453-457
• Main Authors: Edgington, Paul R., McCabe, Patrick, Macrae, Clare F., Pidcock, Elna, Shields, Greg P., Taylor, Robin, Towler, Matthew, Van De Streek, Jacco
• Format: Article
• Language: English
• Subjects: Condensed matter: structure, mechanical and thermal properties; crystal structure visualization; Crystalline state (including molecular motions in solids); Crystallographic databases; Exact sciences and technology; Mercury; Physics; Structure of solids and liquids; crystallography; Theory of crystal structure, crystal symmetry; calculations and modeling
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S002188980600731X

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.