Within the eMinerals project we have been making increasing use of CML (the Chemical Markup Language) for the representation of our scientific data. The original motivation was primarily to aid in data interoperability between existing simulation codes, and successful results of CML-mediated inter-code communication are shown. In addition, though, we have… (More)
We present a summary of the science outcomes achieved by the eMinerals project so far. The use of Grid computing has allowed us to make progress in a variety of environmentally relevant and computationally demanding problems in mineral physics.
We review the work carried out within the eMinerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation,… (More)
Escience technologies are designed to address problems arising in the practice of computational science. The outcome of computational science is the generation of data, and a significant portion of these problems concern Information Delivery: the process of disseminating data across virtual organizations, and of contextualizing that data so that relevant… (More)
Grid computing has the potential to revolutionise how small groups of simulation scientists work together to tackle new science problems. In this paper we report how the eMinerals project has developed a small scale integrated compute and data grid infrastructure - the eMinerals minigrid - and developed generic job submission tools that exploit this… (More)
We outline the experience, from within, of working towards establishing the eMinerals project team as a functioning virtual organisation. We mostly describe our experience with the tools we have been using, with particular emphasis placed on the project-wide use of the personal version of the Access Grid.