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

Amber Reference Manuals, providing documentation for how to enable the interface and the &dprc namelist;
GitLab RutgersLBSR/AmberDPRc, providing examples mdin files;
DP-Amber, a tiny tool to convert Amber trajectory to DPRc training data;
The original DPRc paper.

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.