What LAMMPS users should know about OpenKIM

Dear LAMMPS users:

2019 was an eventful year for the KIM project (https://openkim.org) with many important developments. To see the highlights visit: https://openkim.org/news/2020-01-11/

Here are some things of particular interest to LAMMPS users:

* KIM now supports two classes of interatomic potentials: Portable Models (PMs) that work with all simulators, and Simulator Models (SMs) that only work with a particular simulator (like LAMMPS). With this development, *all* LAMMPS pair_styles can be uploaded to openkim.org for testing and distribution. OpenKIM now has over 400 archived potentials and will be working with developers to upload many more in the coming year. See: https://openkim.org/doc/repository/kim-content/

* Binaries for the KIM API and all interatomic potentials archived on openkim.org are now available for macOS (via Homebrew) and all major Linux platforms. Support for Windows is planned. All prebuilt LAMMPS binaries for Linux (https://lammps.sandia.gov/doc/Install_linux.html) now automatically include the KIM API as a dependency making it easy to use interatomic potentials from openkim.org. See: https://openkim.org/doc/usage/using-models/

* A web-based query mechanism has been created making it possible to obtain the predictions of a given potential archived in openkim.org for a material property of interest from inside a LAMMPS script! This can be used in simulation setup and postprocessing. See: https://openkim.org/doc/usage/kim-query/

* KIM has been tightly integrated with LAMMPS. Commands have been added to LAMMPS to select a KIM potential and set it up (`kim_init` and `kim_interactions`), perform a property query to openkim.org and store the result in a standard LAMMPS variable (`kim_query`), access and/or change the parameters of a KIM PM (`kim_param`), automatically handle unit conversion, and provide citation information for KIM models used in a simulation in BibTex format. See: https://lammps.sandia.gov/doc/kim_commands.html

For any questions, contact us at [email protected]

Happy new year,

The KIM Development Team