The codes of the following interfaces are not a part of the DeePMD-kit package and maintained by other repositories. We list these interfaces here for user convenience.
dpdata provides the predict method for System class:
import dpdata
dsys = dpdata.LabeledSystem('OUTCAR')
dp_sys = dsys.predict("frozen_model_compressed.pb")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.
An OpenMM plugin is provided from JingHuangLab/openmm_deepmd_plugin, written by the Huang Lab at Westlake University.
An AMBER interface to DeePMD-kit is written by the [York Lab from Rutgers University. It is open-source at GitLab RutgersLBSR/AmberDPRc. Details can be found in this paper.
DP-GEN provides a workflow to generate accurate DP models by calling DeePMD-kit's command line interface (CLI) in the local or remote server. Details can be found in this paper.
Mlatom provides an interface to the DeePMD-kit within MLatom's workflow by calling DeePMD-kit's CLI. Details can be found in this paper.
ABACUS can run molecular dynamics with a DP model. User is required to build ABACUS with DeePMD-kit.