1 code implementation • NeurIPS 2023 • John Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil
Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations.
1 code implementation • 15 Apr 2022 • Pietro Novelli, Luigi Bonati, Massimiliano Pontil, Michele Parrinello
Present-day atomistic simulations generate long trajectories of ever more complex systems.
no code implementations • 18 Jan 2021 • Luigi Bonati
A popular way to accelerate the sampling of rare events in molecular dynamics simulations is to introduce a potential that increases the fluctuations of selected collective variables.
Computational Physics Chemical Physics