Dylan M Gilley

Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

The convergence of molecular dynamics simulations and machine-learned interatomic potentials (MLIPs) promises density functional theory (DFT) level accuracy at near-classical force-field computational costs. However, while the average fidelity to reference energies and forces approaches perfection, several failure mode...