Machine learning based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from a lower efficiency as compared to
typical empirical force fields due to more sophisticated computations involved. Herein, we report a model compression scheme for boosting the performance of the Deep Potential (DP) model, a deep learning based PES model. This scheme, we call DP Compress, is an efficient post-processing step after the training of DP models (DP Train). DP Compress combines several DP-specific compression techniques, which typically speed up DP- based molecular dynamics simulations by an order of magnitude faster, and consume an order of magnitude less memory. We demonstrate that DP Compress is sufficiently accurate by testing a variety of physical properties of Cu, H2O, and Al-Cu-Mg systems. DP Compress applies to both CPU and GPU machines and is publicly available at https://github.com/deepmodeling/deepmd-kit.
