The Computational Materials Repository
The Computational Materials Repository
The Computational Materials Repository
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compiled language to verify the db-files or only uploading data to the databasethat is actually needed.<strong>The</strong> <strong>Computational</strong> <strong>Materials</strong> <strong>Repository</strong> is developed in collaboration betweenJ. Greeley from the Argonne National Laboratory and S. Nestorov fromthe University of Chicago and J. S. Hummelshøj, T. Bligaard, J. K. Nørskovfrom SUNCAT Center for Interface Science and Catalysis in Standford and us- Center for Atomic-scale <strong>Materials</strong> Design. CMR is part of Quantum <strong>Materials</strong>Informatics Project[15], which aims at establishing the core technology forintegrated computational materials design.This documentation begins with an introduction by example to present thecapabilities and usage of CMR followed by a chapter that provides details aboutthe challenges, the work flows and technical information.15