Non-Arrhenius grain boundary migration, sometimes referred to as antithermal migration
where temperature and GB velocity values are inversely related to each other, is examined …

This issue of JCP highlights both developments in and applications of classical molecular
simulation in 67 articles. A recent issue of JCP focused on electronic structure software …

Lack of rigorous reproducibility and validation are significant hurdles for scientific
development across many fields. Materials science, in particular, encompasses a variety of …

We present a systematic methodology, built within the Open Knowledgebase of Interatomic
Models (OpenKIM) framework (https://openkim. org), for quantifying properties of grain …

Data-driven interatomic potentials (IPs) trained on large collections of first principles
calculations are rapidly becoming essential tools in the fields of computational materials …

Just like the scientific data they generate, simulation workflows for research should be
findable, accessible, interoperable, and reusable (FAIR). However, while significant …

Interatomic potentials (IPs) are reduced-order models for calculating the potential energy of
a system of atoms given their positions in space and species. IPs treat atoms as classical …

A simulation can stand its ground against experiment only if its prediction uncertainty is
known. The unknown accuracy of interatomic potentials (IPs) is a major source of prediction …

The Open Knowledgebase of Interatomic Models (OpenKIM) is an NSF Science Gateway
that archives fully functional computer implementations of interatomic models (potentials and …

The KIM Utility for Serving Potentials (KUSP) is a Python package designed to facilitate the
rapid deployment of machine-learned interatomic potentials (MLIPs) to arbitrary simulation …