KIM Content

The OpenKIM Repository contains the following types of KIM Items, each of which is identified by a unique, permanent KIM ID which can be cited in publications:

  • Model – Computer implementation representing a specific interaction between atoms, e.g. an interatomic potential or force field.

  • Test – A specific program which when coupled with a suitable Model, possibly including additional input, calculates and returns a specific prediction about a particular configuration.

  • Reference Data – Experimental or first principles results (e.g. density functional theory (DFT) results) for a material property.

While Reference Data simply consists of numerical data and supporting metadata, Models and Tests are computer programs written in one of the languages supported by KIM: C, C++, Fortran 77, Fortran 90/95, and Fortran 2003. These programs conform to the KIM API and are automatically coupled to generate the predictions of each Model for compatible Tests. The calculations themselves are performed on the Amazon Elastic Compute Cloud (EC2) using the virtual machine (VM)-based KIM Processing Pipeline system.

Models are either stand-alone implementations of a particular interatomic model, or consist of a parameter set that is read in by a Model Driver. A Model Driver is a computer implementation of an interatomic model that reads in parameters for a particular material system. For example, the Lennard-Jones Model Driver reads in two parameters (epsilon and sigma) that define the relevant material. Tests have a similar structure: there are stand-alone Tests, as well as Tests that provide data to associated Test Drivers.

The OpenKIM Repository currently contains (loading…) Models and (loading…) Tests, with more continually being uploaded by users (see Adding New Content to KIM ). You can browse the Repository content by clicking the colored buttons on our home page or by visiting KIM Items from the main KIM menu.