From GAP to ACE to MACE (2410.06354v1)

Abstract: The Gaussian approximation potential (GAP) machine-learning-inspired functional form was the first to be used for a general-purpose interatomic potential. The atomic cluster expansion (ACE), previously the subject of a KIM Review, and its multilayer neural-network extension (MACE) have joined GAP among the methods widely used for machine-learning interatomic potentials. Here I review extensions to the original GAP formalism, as well as ACE and MACE-based frameworks that maintain the good features and mitigate the limitations of the original GAP approach.