In this hands-on tutorial, attendees will be introduced to the KIM API, and to several features of the OpenKIM Property Testing Framework. The KIM API allows for seamless use of the 600+ interatomic models (IMs) archived in OpenKIM with any compatible simulation code. The introduction to the Property Testing Framework will include the new Crystal Genome tests for arbitrary bulk crystals, and the OpenKIM Comparison Tool, which allows for simultaneous comparison of multiple properties.
To follow along, it is recommended that participants install the KIM Developer Platform (KDP) and become familiar with its basic usage. Instructions are found at https://openkim.org/doc/evaluation/kim-developer-platform/
The tutorial will begin with a demonstration of using the openkim.org website to examine (pre-computed and archived) predictions of every IM available in OpenKIM for various material properties, focusing on the newly introduced Crystal Genome properties for arbitrary crystals. A simple Python script to generate binary thermodynamic convex hulls for a selected IM will be used as an example of programmatically querying the OpenKIM repository. Then, the OpenKIM Comparison Tool will be demonstrated to choose an IM for a hypothetical application. Finally, we will use LAMMPS to demonstrate how to actually use any IM archived in KIM to run a simulation, including a query for KIM properties for the selected IM directly from a LAMMPS script.