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

Canepa, Pieremanuele and Hanson, Richard J. and Ugliengo, Piero and Alfredsson, Maria (2011) J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties. Journal of Applied Crystallography, 44 . pp. 225-229. ISSN 0021-8898. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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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.

Item Type: Article
Subjects: Q Science
Q Science > QD Chemistry
Q Science > QC Physics > QC176.8.N35 Nanoscience, nanotechnology
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: P. Canepa
Date Deposited: 22 Apr 2011 08:30
Last Modified: 02 May 2014 09:52
Resource URI: https://kar.kent.ac.uk/id/eprint/27702 (The current URI for this page, for reference purposes)
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