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Paper ID: 1442

The use of XML and CML in Computational Chemistry and Physics Programs
Alberto,Garcia Peter,Murray-Rust Jon,Wakelin

Appeared in: Proceedings of the UK e-Science All Hands Conference 2004 website: http://www.allhands.org.uk/2004/
Page Numbers:1111 - 1115
Publisher: Engineering and Physical Sciences Research Council
Year: 2004
ISBN/ISSN: 1-904425-21-6
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2004/proceedings/papers/274.pdf

Abstract: Data exchange is an essential feature of atomic and molecular scale simulations. However, software interoperability in this field has traditionally been tackled on an informal or ad hoc basis. There is no agreed upon standard for data exchange and the majority of data is still stored in bespoke or legacy formats. In order to remedy these problems we have converted a range of our chemisty and physics software to use the XML based Chemical Markup Language (CML). This work has lead to the development of a number of standards-based processing tools tailored to the needs of atomic and molecular scale simulation packages.

Keywords: e-Science, AHM 2004


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