most citedManaging Expectations and Imbalanced Training Data in Reactive Force Field Development: an Application to Water Adsorption on Alumina

1 citations · 1 across the 1 of their papers we have counts for

collaborators

1 paper

physics.chem-ph2024★ 1 cited

Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: an Application to Water Adsorption on Alumina

Loïc Dumortier, Céline Chizallet, Benoit Creton +2

ReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are no…