title: Identification, display, and use of symmetry elements in atomic and electronic structure models.
abstract: 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.
authors.affiliation: Molecular Simulations, Inc., San Diego, CA 92121, USA. nxk@msi.com
authors.forename: N
authors.initials: N
authors.lastname: Khosrovani
authors.forename: P W
authors.initials: PW
authors.lastname: Kung
authors.forename: C M
authors.initials: CM
authors.lastname: Freeman
authors.forename: A M
authors.initials: AM
authors.lastname: Gorman
authors.forename: C M
authors.initials: CM
authors.lastname: Kölmel
authors.forename: S M
authors.initials: SM
authors.lastname: Levine
authors.forename: J M
authors.initials: JM
authors.lastname: Newsam
mesh_terms: D000537:Aluminum Oxide / Q000737:chemistry; D001554:Benzene / Q000737:chemistry; D003196:Computer Graphics / Q000706:statistics & numerical data*; D003198:Computer Simulation; D003461:Crystallography; D004583:Electrons; D004602:Elements; D006801:Humans; D008958:Models, Molecular; D012229:Rhinovirus / Q000737:chemistry; D012825:Silicon / Q000737:chemistry; D017641:Zeolites / Q000737:chemistry
chemical_list: D004602:Elements; D017641:Zeolites; D001554:Benzene; D000537:Aluminum Oxide; D012825:Silicon