11 citations · 27 across the 4 of their papers we have counts for
4 papers
LAMMPS-KOKKOS: Performance Portable Molecular Dynamics Across Exascale Architectures
Anders Johansson, Evan Weinberg, Christian R. Trott +2
Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capab…
High-performance training and inference for deep equivariant interatomic potentials
Chuin Wei Tan, Marc L. Descoteaux, Mit Kotak +11
Machine learning interatomic potentials, particularly those based on deep equivariant neural networks, have demonstrated state-of-the-art accuracy and computational efficiency in a…
Atomistic evolution of active sites in multi-component heterogeneous catalysts
Cameron J. Owen, Lorenzo Russotto, Christopher R. O'Connor +4
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-componen…
Unbiased Atomistic Predictions of Crystal Dislocation Dynamics using Bayesian Force Fields
Cameron J. Owen, Amirhossein D. Naghdi, Anders Johansson +3
Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions,…