Uncertainty quantification of classical interatomic potentials in OpenKIM database*

Interatomic models (IMs) are used in molecular modeling to predict material properties of interest. The development of a single IM can take anywhere from several months to years and relies on expert intuition, and yet these potentials are usually only valid for a particular application of interest. Extending existing IMs to new applications is an active area of research. Quantifying the uncertainty of an IM can tell us how much we can trust the predictions it makes. I compare Bayesian (Markov Chain Monte Carlo) and Frequentist (profile likelihood) methods to quantify uncertainty of IM parameters. I demonstrate these methods on Lennard-Jones and Morse potentials fit to triclinic crystal configurations from the OpenKIM database. Results indicate that these models are "sloppy" in some of their parameters, i.e., likelihood surfaces have long, narrow canyons and broad, flat plateaus. I disscuss the relative strenghts and weaknesses of each approach.