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J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties

By Pieremanuele Canepa, Richard J. Hanson, Piero Ugliengo and Maria Alfredsson

Abstract

The growth in complexity of quantum mechanical software packages for modelling the physicochemical properties of crystalline materials may hinder their usability by the vast majority of non-specialized users. Consequently, a free operating-system-independent graphical user interface (GUI) has been developed to drive the most common simulation packages for treating both molecules and solids. In order to maintain maximum portability and graphical efficiency, the popular molecular graphics engine Jmol, written in the portable Java language, has been combined with a specialized GUI encoded in HTML and JavaScript. This framework, called J-ICE, allows users to visualize, build and manipulate complex input or output results (derived from modelling) entirely via a web server, i.e. without the burden of installing complex packages. This solution also dramatically speeds up both the development procedure and bug fixing. Among the range of software appropriate for modelling condensed matter, the focus of J-ICE is currently only on CRYSTAL09 and VASP

Topics: Q, QD, QC176.8.N35
Publisher: International Union of Crystallography
Year: 2011
OAI identifier: oai:kar.kent.ac.uk:27702
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