The Computational Materials Repository | Center for Interface Science and Catalysis

Authors:

David D. Landis, Jens S. Hummelshøj, Svetlozar Nestorov, Jeff Greeley, Marcin Dułak, Thomas Bligaard, Jens K. Nørskov, Karsten W. Jacobsen

Year of publication:

2012

Journal:

Computing in Science & Engineering

DOI:

10.1109/MCSE.2012.16

The possibilities for designing new materials based on quantum physics calculations are rapidly growing, but these design efforts lead to a significant increase in the amount of computational data created. The Computational Materials Repository (CMR) addresses this data challenge and provides a software infrastructure that supports the collection, storage, retrieval, analysis, and sharing of data produced by many electronic-structure simulators. View full abstract

Research Areas:

Theoretical method development, Catalysis informatics, Analytical applications, Dimensional data warehouse

Funding sources:

SUNCAT, DASTI