Abstract

The program Mercury , developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called the Materials Module , which allows highly customizable searching of structural databases for intermolecular interaction motifs and packing patterns. This new module also includes the ability to perform packing similarity calculations between structures containing the same compound. In addition to the Materials Module , a range of further enhancements to Mercury has been added in this latest release, including void visualization and links to ConQuest , Mogul and IsoStar .

Keywords

VisualizationMercury (programming language)Crystal structureVoid (composites)Intermolecular forceComputer scienceMaterials scienceCrystallographyNanotechnologyChemistryMoleculeData miningProgramming languageOrganic chemistry

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Publication Info

Year
2008
Type
article
Volume
41
Issue
2
Pages
466-470
Citations
8642
Access
Closed

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Clare F. Macrae, Ian Bruno, James A. Chisholm et al. (2008). <i>Mercury CSD 2.0</i>– new features for the visualization and investigation of crystal structures. Journal of Applied Crystallography , 41 (2) , 466-470. https://doi.org/10.1107/s0021889807067908

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DOI
10.1107/s0021889807067908