Active learning of uniformly accurate interatomic potentials for materials simulation

Linfeng Zhang, De-Ye Lin, Han Wang, Roberto Car, Weinan E., Phys. Rev. Mat. 3, 023804 (2019)

An active learning procedure called deep potential generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials. This procedure consists of three main components: exploration, generation of accurate reference data, and training. Application to the sample systems of Al, Mg, and Al-Mg alloys demonstrates that DP-GEN can produce uniformly accurate PES models with a minimal number of reference data.