The aim of the MaterialsGrid project is to create a pilot dynamic database of materials properties (such as elastic stiffness, dielectric constants, optical properties, heat capacity, electronic band gap) based on quantum mechanical simulations run within grid computing environments, and thereby creating a new industry service.

A request from a customer for data via the portal and web services interfaces will be met by a search of the metadata database, and the compute and data infrastructures will be linked so that calculations will be automatically triggered if there are gaps in the data. Customers will be able to donate data and grid resources in exchange for additional data.

The challenges that will be faced within the project include: handling large distributed data files within an IEC environment involving multiple organisations; integrating the portal, grid computing, data and metadata infrastructures; developing tools for harvesting metadata; use of XML standards for interoperability; reliability and security in a customer/provider setting; charging for services incorporating bartering against donations and allowing for generation of private data; and the development of an appropriate grid services environment.

The MaterialsGrid project is led by Accelrys, and involves scientists and grid specialists from IBM, University of Cambridge (Departments of Earth Sciences, Chemistry, and the Cambridge eScience Centre), STFC Daresbury Laboratory (e-Science) and University of Frankfurt (Crystallography).