DeePMD-kit is an open-source package for constructing deep-neural network (DNN) representations of the interatomic potential energy surface (PES) derived from ab-initio data. The DNN-PES reproduces the ab-initio PES with high accuracy and is extensive and differentiable. DeePMD-kit is interfaced with the popular open-source tool LAMMPS to perform large-scale molecular dynamics (MD) simulations. MD simulations based on the DNN-PES, called deep potential molecular dynamics (DPMD), have computational cost that scales linearly with system size and is many orders of magnitude lower than that of AIMD for the same system.
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