9.5. 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.

9.5.1. 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.

9.5.2. OpenMM plugin for DeePMD-kit

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

9.5.3. Amber interface to DeePMD-kit

Starting from AmberTools24, sander includes an interface to the DeePMD-kit, which implements the Deep Potential Range Corrected (DPRc) correction. The DPRc model and the interface were developed by the York Lab from Rutgers University. More details are available in

9.5.4. CP2K interface to DeePMD-kit

CP2K v2024.2 adds an interface to the DeePMD-kit for molecular dynamics. Read the CP2K manual for details.

9.5.5. 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.

9.5.6. 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.

9.5.7. ABACUS

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