239 citations · 470 across the 9 of their papers we have counts for
4 papers · 1 filter
NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces
Mojtaba Haghighatlari, Jie Li, Xingyi Guan +10
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of dir…
Inertial Extended-Lagrangian Scheme for Solving Charge Equilibration Models
Itai Leven, Teresa Head-Gordon
The inertial extended Lagrangian/self-consistent field scheme (iEL-SCF) has been adopted for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, whic…
Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis
A. K. Das, L. Urban, I. Leven +4
Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that onl…
Nanotubes Motion on Layered Materials: A Registry Perspective
Inbal Oz, Itai Leven, Yaron Itkin +3
At dry and clean material junctions of rigid materials the corrugation of the sliding energy landscape is dominated by variations of Pauli repulsions. These occur when electron clo…