2 papers
cs.DC2025
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…
cond-mat.mtrl-sci2025
Harnessing Machine Learning for Quantum-Accurate Predictions of Non-Equilibrium Behavior in 2D Materials
Yue Zhang, Robert J. Appleton, Kui Lin +5
Accurately predicting the non-equilibrium mechanical properties of two-dimensional (2D) materials is essential for understanding their deformation, thermo-mechanical properties, an…