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physics.chem-ph2025
Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
JingChun Wang, Meenu Upadhyay, Eric D. Boittier +7
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy…
physics.chem-ph2025
Towards Large-Scale Condensed Phase Simulations using Machine Learned Energy Functions
Eric D. Boittier, Silvan Käser, Markus Meuwly
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow bas…