L. Roberts, L.J. Blanshard, R.P. Tyer, and K. Kleese van Dam (UK)
e-materials, modelling, database, data sharing, polymorph prediction
The CCLRC is one of Europe's largest multidisciplinary research organisations supporting scientists and engineers world-wide. It operates world-class large-scale research facilities, provides strategic advice to the government on their development and manages international research projects in support of a broad cross-section of the UK research community. CCLRC is involved in the development of grid and data management tools for a number of e-Science projects in the UK including the Engineering and Physical Sciences Research Council (EPSRC) funded e-Science project 'The Simulation of Complex Materials' or e-materials [1]. The focus of the multi-institution project was to aid the development of a computational technology for the prediction of the polymorphs of an organic molecule prior to its synthesis. The project's use of grid computation and workflows has enabled the running of very large scale computations and simulations, with the subsequent production of large amounts of scientific data. In order for the simulation data to be used and shared effectively the project required an effective data infrastructure to ease data discovery for both data originators and their collaborators. As such the data needed to be self-reflexive and organised into an intuitive and flexible hierarchy; and access to the data to be possible from a variety of perspectives. The annotation of the data with metadata, the usage of relational databases and the deployment of web-enabled applications has enabled the browsing and discovery of data and metadata and underpinned the collaborative nature of the project.
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