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

被引：90

作者：

Canepa, Pieremanuele ^{[1
]}

Hanson, Robert M. ^{[2
]}

Ugliengo, Piero ^{[3
,4
]}

Alfredsson, Maria ^{[1
]}

机构：

[1] Univ Kent, Sch Phys Sci, Canterbury CT2 7NH, Kent, England

[2] St Olaf Coll, Dept Chem, Northfield, MN 55057 USA

[3] Univ Turin, Dipartimento Chim, IFM, I-10125 Turin, Italy

[4] Ctr Excellence, I-10125 Turin, Italy

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2011年 / 44卷

关键词：

J-ICE; Jmol; molecular modelling; solid state; !text type='Java']Java[!/text; !text type='Java']Java[!/text]Script; !text type='HTML']HTML[!/text; AB-INITIO; CRYSTAL; DATABASE; PROGRAM;

D O I：

10.1107/S0021889810049411

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：225 / 229

页数：5

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