Reproducible high-fidelity molecular simulation through OpenKIM

The quality of classical molecular and multiscale simulations hinges on the fidelity of the employed interatomic model (IM) for a given application. Reproducibility of simulations depends on the ability of researchers to retrieve the original IM that was used. These two issues are addressed by the Open Knowledgebase of Interatomic Models project (https://openkim.org). OpenKIM curates IMs with full provenance control, issues them DOIs so that they can be cited in publications, and tests them exhaustively through Verification Checks to ensure correct implementation, and Validation Tests that compute material properties with comparisons to DFT and experimental data. The validation framework has been majorly extended recently with “Crystal Genome” to test *all* ordered crystalline compounds included within the AFLOW high-throughput DFT database. OpenKIM is integrated into major simulation packages (including ASE, DL_POLY, GULP and LAMMPS) allowing users to easily use OpenKIM IMs and query their predictions. Tools for comparing and selecting an IM for a given application, and for developing new IMs with uncertainty quantification (using the KLIFF Python package) are provided. An overview of OpenKIM capabilities will be provided in this talk with practical hands-on explanations on using OpenKIM given in other tutorial talks in this session.