Use deep potential with dpdata

10.1. Use deep potential with dpdata#

Note

See Environment variables for the runtime environment variables.

DeePMD-kit provides a driver for dpdata >=0.2.7 via the plugin mechanism, making it possible to call the predict method for System class:

import dpdata

dsys = dpdata.LabeledSystem("OUTCAR")
dp_sys = dsys.predict("frozen_model_compressed.pb", driver="dp")

By inferring with the DP model frozen_model_compressed.pb, dpdata will generate a new labeled system dp_sys with inferred energies, forces, and virials.