Mercury CSD 2.0– new features for the visualization and investigation of crystal structures
2008/03/08 by Clare F. Macrae, Ian Bruno, Ian J. Bruno +10 · 8,830 citations
Chemistry · Materials Science · #Chemistry #Computer science #Crystal structure #Crystallization and Solubility Studies #Crystallography #Crystallography and molecular interactions #Data mining #Intermolecular force #Materials science #Mercury (programming language) #Molecule #Nanotechnology #Organic chemistry #Programming language #Visualization #Void (composites) #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0021889807067908
published in Journal of Applied Crystallography 41(2), 466-470 (Wiley)
openalex publication_date 2008/03/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 .
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