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Paper ID: 1462

Providing an Effective Data Infrastructure for the Simulation of Complex Materials
Louise EC,Roberts Lisa J,Blanshard Kerstin,Kleese van Dam Sally L,Price Louise S,Price Ian,Brown

Appeared in: Proceedings of the UK e-Science All Hands Conference 2006 website: http://www.allhands.org.uk/2006/
Page Numbers:101 - 106
Publisher: National e-Science Centre
Year: 2006
ISBN/ISSN: 0-9553988-0-0
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2006/proceedings/papers/589.pdf

Abstract: CCLRC have developed a suite of data management tools which is aiding the development of a computational technology for the prediction of the polymorphs of organic molecules for the eMaterials project. The lack of formal methods for the collection and access of data was considerably hindering the analysis of the results and the refinement of the prediction process. The data is now stored in a distributed file system, and web interfaces have been implemented to enable the cataloguing of data items and their subsequent browsing. Specific crystal data is now parsed from the simulation outputs and stored in a relational database, and a web application has been deployed to enable fine-grained interrogation of the database content.

Keywords: e-Science, AHM 2006


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