The Computational Materials Repository

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14 IntroductionFigure 1.2: The PHP/HTML interface finds data based on keywords and fields, suggestsrelated keywords and provides ways to download the data.Figure 1.3: A customized view of the PHP/HTML interface to present published datain a heat-map.The focus for the development of CMR was lied on generality, modularityand extensibility. This leaves a lot of room for performance tuning like using a
compiled language to verify the db-files or only uploading data to the databasethat is actually needed.The Computational Materials Repository 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 Materials Design. CMR is part of Quantum MaterialsInformatics 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
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The Computational Materials Repository

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