Adaptive-precision potentials for large-scale atomistic simulations.

Abstract

Large-scale atomistic simulations rely on interatomic potentials, providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic structure calculations, while traditional potentials provide a less precise but computationally much faster representation and, thus, allow simulations of larger systems. We present a method to combine a traditional and a ML potential into a multi-resolution description, leading to an adaptive-precision potential with an optimum of performance and precision in large, complex atomistic systems. The required precision is determined per atom by a local structure analysis and updated automatically during simulation. We use copper as demonstrator material with an embedded atom model as classical force field and an atomic cluster expansion (ACE) as ML potential, but, in principle, a broader class of potential combinations can be coupled by this method. The approach is developed for the molecular-dynamics simulator LAMMPS and includes a load-balancer to prevent problems due to the atom dependent force-calculation times, which makes it suitable for large-scale atomistic simulations. The developed adaptive-precision copper potential represents the ACE-forces with a precision of 10 me V/Å and the ACE-energy exactly for the precisely calculated atoms in a nanoindentation of 4 × 106 atoms calculated for 100 ps and shows a speedup of 11.3 compared with a full ACE simulation.