2 papers
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
Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions
Kai Töpfer, Jingchun Wang, Shimoni Patel +1
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a clust…