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.
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
&dprcnamelist; - GitLab RutgersLBSR/AmberDPRc, providing examples mdin files;
- DP-Amber, a tiny tool to convert Amber trajectory to DPRc training data;
- The original DPRc paper.
CP2K v2024.2 adds an interface to the DeePMD-kit for molecular dynamics. Read the CP2K manual for details.
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.