Identification, display, and use of symmetry elements in atomic and electronic structure models

• Published in: Journal of molecular graphics & modelling Vol. 17; no. 5; pp. 255 - 260
• Main Authors: Khosrovani, N, Kung, P.W.-C, Freeman, C.M, Gorman, A.M, Kölmel, C.M, Levine, S.M, Newsam, J.M
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.10.1999
• Subjects: Aluminum Oxide - chemistry; Benzene - chemistry; Computer Graphics - utilization; Computer Simulation; crystallographic algorithm; Crystallography; Electrons; Elements; Humans; Models, Molecular; plane group; point group; Rhinovirus - chemistry; Silicon - chemistry; space group; symmetry displays; Zeolites - chemistry; point group; plane group; symmetry displays; space group; crystallographic algorithm
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/S1093-3263(99)00033-9

Crystallographic symmetry plays an important role in structure determination from diffraction or scattering data, in spectroscopy and in simulations. It is convenient and insightful to integrate the display and use of such symmetry data with data analysis and modeling methods. We outline the integration of a suite of crystallographic algorithms, closely coupled with interactive graphical displays. These include techniques for identifying the unit cell of a solid, for automatically determining space and point group symmetries, for generalized displays of symmetry elements overlaid on structural models, and for construction, editing, and transformation of models subject to symmetry constraints. In addition, electron densities derived from periodic density functional calculations can be symmetrized and displayed with the corresponding symmetry elements. Applications of these various capabilities in crystallographic research are illustrated by topical examples.