diff --git a/README.md b/README.md index 7e6879fcd1..18bdfd6560 100644 --- a/README.md +++ b/README.md @@ -74,6 +74,7 @@ See [our latest paper](https://doi.org/10.1063/5.0155600) for details of all fea - Multiple backends supported. Add PyTorch and JAX backends. - The DPA-2 model. +- Plugin mechanisms for external models. ## Install and use DeePMD-kit diff --git a/doc/development/create-a-model-pt.md b/doc/development/create-a-model-pt.md index 8d2b1494b5..08528cc5f6 100644 --- a/doc/development/create-a-model-pt.md +++ b/doc/development/create-a-model-pt.md @@ -180,6 +180,7 @@ The arguments here should be consistent with the class arguments of your new com ## Package new codes You may package new codes into a new Python package if you don't want to contribute it to the main DeePMD-kit repository. +A good example is [DeePMD-GNN](https://github.com/njzjz/deepmd-gnn). It's crucial to add your new component to `project.entry-points."deepmd.pt"` in `pyproject.toml`: ```toml diff --git a/doc/third-party/out-of-deepmd-kit.md b/doc/third-party/out-of-deepmd-kit.md index 3eb722c040..12ae5842c7 100644 --- a/doc/third-party/out-of-deepmd-kit.md +++ b/doc/third-party/out-of-deepmd-kit.md @@ -2,11 +2,21 @@ 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. -## OpenMM plugin for DeePMD-kit +## Plugins + +### External GNN models (MACE/NequIP) + +[DeePMD-GNN](https://github.com/njzjz/deepmd-gnn) is DeePMD-kit plugin for various graph neural network (GNN) models. +It has interfaced with [MACE](https://github.com/ACEsuit/mace) (PyTorch version) and [NequIP](https://github.com/mir-group/nequip) (PyTorch version). +It is also the first example to the DeePMD-kit [plugin mechanism](../development/create-a-model-pt.md#package-new-codes). + +## C/C++ interface used by other packages + +### OpenMM plugin for DeePMD-kit An [OpenMM](https://github.com/openmm/openmm) plugin is provided from [JingHuangLab/openmm_deepmd_plugin](https://github.com/JingHuangLab/openmm_deepmd_plugin), written by the [Huang Lab](http://www.compbiophysics.org/) at Westlake University. -## Amber interface to DeePMD-kit +### Amber interface to DeePMD-kit Starting from [AmberTools24](https://ambermd.org/), `sander` includes an interface to the DeePMD-kit, which implements the [Deep Potential Range Corrected (DPRc) correction](../model/dprc.md). The DPRc model and the interface were developed by the [York Lab](https://theory.rutgers.edu/) from Rutgers University. @@ -17,18 +27,20 @@ More details are available in - [DP-Amber](https://github.com/njzjz/dpamber/), a tiny tool to convert Amber trajectory to DPRc training data; - [The original DPRc paper](https://doi.org/10.1021/acs.jctc.1c00201). -## CP2K interface to DeePMD-kit +### CP2K interface to DeePMD-kit [CP2K](https://github.com/cp2k/cp2k/) v2024.2 adds an interface to the DeePMD-kit for molecular dynamics. Read the [CP2K manual](https://manual.cp2k.org/trunk/methods/machine_learning/deepmd.html#deepmd-kit) for details. -## DP-GEN +### ABACUS -[DP-GEN](https://github.com/deepmodeling/dpgen) 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](https://doi.org/10.1016/j.cpc.2020.107206). +[ABACUS](https://github.com/deepmodeling/abacus-develop/) can run molecular dynamics with a DP model. User is required to [build ABACUS with DeePMD-kit](https://abacus.deepmodeling.com/en/latest/advanced/install.html#build-with-deepmd-kit). -## MLatom +## Command line interface used by other packages -[Mlatom](http://mlatom.com/) provides an interface to the DeePMD-kit within MLatom's workflow by calling DeePMD-kit's CLI. Details can be found in [this paper](https://doi.org/10.1007/s41061-021-00339-5). +### DP-GEN -## ABACUS +[DP-GEN](https://github.com/deepmodeling/dpgen) 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](https://doi.org/10.1016/j.cpc.2020.107206). -[ABACUS](https://github.com/deepmodeling/abacus-develop/) can run molecular dynamics with a DP model. User is required to [build ABACUS with DeePMD-kit](https://abacus.deepmodeling.com/en/latest/advanced/install.html#build-with-deepmd-kit). +### MLatom + +[Mlatom](http://mlatom.com/) provides an interface to the DeePMD-kit within MLatom's workflow by calling DeePMD-kit's CLI. Details can be found in [this paper](https://doi.org/10.1007/s41061-021-00339-5).