OpenKIM · Knowledgebase of Interatomic Models

"Established in 2009, the Knowledgebase of Interatomic Models (KIM) project is a cyberinfrastructure project funded by the NSF aimed at improving the reliability of molecular simulations. It has the following main objectives:

• Development of an online open resource for standardized testing and long-term warehousing of interatomic models (potentials and force fields) and data.

• Development of an application programming interface (API) standard for moleculer simulations, which will allow any interatomic model to work seamlessly with any molecular simulation code.

• Development of a quantitative theory of transferability of interatomic models to provide guidance for selecting application-appropriate models based on rigorous criteria, and error bounds on results.

• Planning for the permanence of the KIM project, including development of a sustainability plan, and establishment of a long-term home for storing and maintaining its contents...."