Adoption of a markup language

The first step in developing standards for computational chemistry data requires specification of the concepts that need to be considered. In the current context, these would include concepts such as molecular structures, atomic basis sets and molecular orbitals. The eCCP1 project had been involved in number of meetings that have been held to consult with the international quantum chemistry community and gather these requirements (Towards a Common Data and Command Representation for Quantum Chemistry,; a summary can be found in the TWiki document Data-type requirements. The simplest, and most straightforward, level of data standardisation is that of the data syntax; this can bring quick advantages for little effort. In particular, use of an agreed syntax reduces the burden on application code developers that wish to make use of the data. A syntactic standard can be achieved through the adoption of the eXtensible Markup Language (XML). This provides a standard, specified by the W3C? (, for describing and hierarchically structuring data. The advent of XML has made a big impact on areas such as publishing, data sharing, database access and distributed computing. Its growing importance in a number of domains has lead to the development of mature tools that can be utilised by computational code developers to read and manipulate XML documents.

Question: XML imposes a hierarchical structure on the data, and this is not always suitable. Is there a technology, other than XML, that is more appropriate for quantum chemistry data (such as the Resource Description Framework)?

-- PhilipCouch - 08 Nov 2004

Topic revision: r2 - 09 Nov 2004 - 10:16:00 - PhilipCouch
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