This award made on an EAGER proposal supports a novel pilot project to develop a center that is responsive to the cyberinfrastructure needs of the materials research community. The Center for Atomistic Materials Science will focus on classical atomistic scale modeling. It will benefit the materials science community by serving as a hub for the dissemination of information about atomistic scale and related modeling methods. This two-year pilot project will shape the center, generate interest within the community, and solicit input on how the center should evolve from expert stakeholders.
The center will serve several stakeholders, including code developers, frequent simulators, occasional simulators, and consumers of simulation results. In this pilot stage, the focus will be on code developer and frequent simulators. The PIs will hold town hall meetings at two technical society meetings each year to generate interest in the center and solicit input that will shape its development into a focal point of the community for cyberinfrastructure. The PIs will also organize one focused workshop per year to enable the coordination of activities among members of the atomistic materials simulation community. A set of "Consumer Guides" for non-expert will be developed and disseminated to help evaluate atomistic simulation methods, implementation, analysis methods and results. Additionally, the center will work towards developing accepted standards for community-wide codes and will develop and disseminate methodologies for transforming codes currently used only locally into robust codes with community-wide user bases. The evolving center will develop a collection of "virtual samples" that will accelerate future atomistic simulations of material microstructures by allowing users to by-pass the common, though often difficult, step associated with building these structures by hand. It will likewise develop a library of simulation tools for the preparation and analysis of materials structures. The PIs will develop a long-term plan for a community-driven, sustainable Cyberinfrastructure. The PIs will organize two Schools through the emerging center - one in Winter at the University of Florida and one in Summer at a location to be determined in consultation with the advisory board.
The Schools will feature lectures by experts in the field and modules that will illustrate strengths and weaknesses of approaches. Additionally, downloadable mini-lectures will be created that will be available for viewing on the center website and on YouTube. The center website will also include downloadable mini-lectures aimed at a wide range of expertise, links to freely available codes, moderated forums aimed at practicing atomistic simulators with frequently asked questions.
