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J‐ICE : a new Jmol interface for handling and visualizing crystallographic and electronic properties
Author(s) -
Canepa Pieremanuele,
Hanson Robert M.,
Ugliengo Piero,
Alfredsson Maria
Publication year - 2011
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889810049411
Subject(s) - software portability , javascript , computer science , graphical user interface , software , usability , graphics , user interface , molecular graphics , interface (matter) , installation , computational science , operating system , computer graphics (images) , programming language , computer graphics , bubble , maximum bubble pressure method
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 .