Coupling data obtained from various complex experiments and simulations has the potential to deliver a new scientific knowledge and discovery base. Within the computational chemistry and materials community there are multiple efforts to make simulation data available to the broader community. To enable researchers to effectively use diverse data sources requires information rich data formats and well defined interfaces. In this paper we describe our efforts to develop a semantically rich Chemical Markup Language (CML) compliant Extensible Markup Language (XML) data file and format for the widely used NWChem computational chemistry software. In addition, we will discuss the need for a comprehensive computational chemistry dictionary.

Enriching the NWChem computational chemistry software with Chemical Markup Language semantics

244th National Meeting (2012)

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