ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov,
Robert Rüger,
Matti Hellström
et al.
Abstract:This work introduces ParAMS -a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter optimization for potential energy surface (PES) models, which can otherwise be a tedious specialist task. Because of the package's modular structure, various functionality can be easily combined to implement a diversity of parameter optimization protocols. For example, the ch… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.