The Quantum Materials Informatics Project is an initiative to establish a network, a common software architecture and a central database for sharing results within  computational materials science. A central challenge in the project is to structure and manage the data to enable efficient sharing, integrated analysis, and data-mining of the collected results. Here we present our strategy for meeting this challenge, by applying well-established design principles and practical techniques known from dimensional data warehousing and Business Intelligence, to build a scientific data-warehouse. The simulation results are transferred from an operational data store to dimensional models in the presentation area via managed Extract, Transform,  and Load (ETL) processes, in which cleansing and processing of the data is performed. While most of the dimensional models describe high-level results like adsorption or reaction energies, a table with the grain of a single electronic calculation will also be included to enable ad-hoc analysis.

Dimensional data-warehousing applied on computational catalysis

243rd National Meeting (2012)

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