Topic: Knowledgebase of Interatomic Models (KIM)
Minnesota Team: Yaser Afshar, Daniel Karls, Saurav Manchanda, Zeren Shui, George Karypis, Ryan Elliott, Ellad Tadmor
BYU Team:Yonatan Kurniawan, Cody Petrie, Mark Transtrum
Collaboration:Noam Bernstein (NRL), Ronald Miller (Carleton), Jakob Schiøtz (DTU), and many others.
Funding: National Science Foundation (DMR)
Description: The Knowledgebase of Interatomic Models (KIM) is a core NSF cyberinfrastructure hosted at https://openkim.org, which is associated with the collective endeavor of the computational materials community to rationalize, standardize, and characterize interatomic models (IMs). An IM is a parameterized functional form used to approximate the energy of a collection of atoms. Molecular dynamics (MD) using IMs is applied routinely to simulate millions, billions and even trillions of atoms on today's parallel supercomputers for technological applications addressing many of the world's pressing problems (including climate change, energy generation and distribution, and world health). The KIM project seeks to address the main limitations of MD (and other molecular simulation techniques), which include a lack of ability to reproduce simulations since IMs have traditionally been distributed in an uncontrolled fashion; a difficulty in reusing IMs because each molecular simulation tool has a different way of implementing IMs; and an inability to select rigorously the appropriate IM for a given application. As such, the KIM project has the following main objectives: (1) long-term archival storage of IMs; (2) development of an application programming interface (API) for IMs allowing them to work seamlessly with any simulation code supporting the API; (3) development of measures for assessing IM transferability (i.e. the ability of an IM to describe behavior it was not fitted to reproduce). For more information, visit the OpenKIM website.