9.6. Interfaces out of DeePMD-kit

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.

9.6.1. dpdata

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.

9.6.2. OpenMM plugin for DeePMD-kit

An OpenMM plugin is provided from JingHuangLab/openmm_deepmd_plugin, written by the Huang Lab at Westlake University.

9.6.3. AMBER interface to DeePMD-kit

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.

9.6.4. DP-GEN

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.

9.6.5. MLatom

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.

9.6.6. ABACUS

ABACUS can run molecular dynamics with a DP model. User is required to build ABACUS with DeePMD-kit.