Application and uses of CML within the eMinerals project

Toby O. H. White · Peter Murray‐Rust · Philip Couch · R. P. Tyer · Richard P. Bruin · Ilian T. Todorov +4 more

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Scientific Computing and Data Management Research Data Management Practices Semantic Web and Ontologies

Abstract

Within the eMinerals project we have been making increasing use of CML (the Chemical Markup \nLanguage) for the representation of our scientific data. The original motivation was primarily to aid \nin data interoperability between existing simulation codes, and successful results of CML-mediated \ninter-code communication are shown. In addition, though, we have discovered several other areas \nwhere XML technologies have been invaluable in developing an escientific virtual organization, \nand benefiting collaboration. These areas are explored, and we show a number of tools which we \nhave constructed. In particular, we demonstrate 1) a general library, FoX for allowing Fortran \nprograms to interact with XML data, 2) a general CML viewing tool, ccViz, and 3) an XPath \nabstraction layer, AgentX.

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2005Towards data integration for computational chemistry

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2008Lessons in scientific data interoperability: XML and the e Minerals project 2008eScience for molecular-scale simulations and the e Minerals project

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