10.6. 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.
10.6.1. Plugins#
10.6.1.1. External GNN models (MACE/NequIP)#
DeePMD-GNN is DeePMD-kit plugin for various graph neural network (GNN) models. It has interfaced with MACE (PyTorch version) and NequIP (PyTorch version). It is also the first example to the DeePMD-kit plugin mechanism.
10.6.2. C/C++ interface used by other packages#
10.6.2.1. OpenMM plugin for DeePMD-kit#
An OpenMM plugin is provided from JingHuangLab/openmm_deepmd_plugin, written by the Huang Lab at Westlake University.
10.6.2.2. 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
&dprcnamelist;GitLab RutgersLBSR/AmberDPRc, providing examples mdin files;
DP-Amber, a tiny tool to convert Amber trajectory to DPRc training data;
10.6.2.3. CP2K interface to DeePMD-kit#
CP2K v2024.2 adds an interface to the DeePMD-kit for molecular dynamics. Read the CP2K manual for details.
10.6.2.4. ABACUS#
ABACUS can run molecular dynamics with a DP model. User is required to build ABACUS with DeePMD-kit.
10.6.3. Command line interface used by other packages#
10.6.3.1. 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.
10.6.3.2. 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.