diff --git a/README.md b/README.md index dc3489af63..f2783ec92b 100644 --- a/README.md +++ b/README.md @@ -122,6 +122,7 @@ A full [document](doc/train/train-input-auto.rst) on options in the training inp - [LAMMPS commands](doc/third-party/lammps-command.md) - [Run path-integral MD with i-PI](doc/third-party/ipi.md) - [Run MD with GROMACS](doc/third-party/gromacs.md) + - [Interfaces out of DeePMD-kit](doc/third-party/out-of-deepmd-kit.md) # Code structure diff --git a/doc/third-party/index.md b/doc/third-party/index.md index d5e5fb1bdd..5803f3ef95 100644 --- a/doc/third-party/index.md +++ b/doc/third-party/index.md @@ -6,4 +6,5 @@ Note that the model for inference is required to be compatible with the DeePMD-k - [Run MD with LAMMPS](lammps.md) - [LAMMPS commands](lammps-command.md) - [Run path-integral MD with i-PI](ipi.md) -- [Run MD with GROMACS](gromacs.md) \ No newline at end of file +- [Run MD with GROMACS](gromacs.md) +- [Interfaces out of DeePMD-kit](out-of-deepmd-kit.md) \ No newline at end of file diff --git a/doc/third-party/index.rst b/doc/third-party/index.rst index b87d8e3a97..8620058245 100644 --- a/doc/third-party/index.rst +++ b/doc/third-party/index.rst @@ -11,3 +11,4 @@ Note that the model for inference is required to be compatible with the DeePMD-k lammps-command ipi gromacs + out-of-deepmd-kit \ No newline at end of file diff --git a/doc/third-party/out-of-deepmd-kit.md b/doc/third-party/out-of-deepmd-kit.md new file mode 100644 index 0000000000..f314e22bd2 --- /dev/null +++ b/doc/third-party/out-of-deepmd-kit.md @@ -0,0 +1,31 @@ +# 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. + +## dpdata + +[dpdata](https://github.com/deepmodeling/dpdata) provides the `predict` method for `System` class: + +```py +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. + +## 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 the Westlake University. + +## AMBER interface to DeePMD-kit + +An [AMBER](https://ambermd.org/) interface to DeePMD-kit is written by the [York Lab](https://theory.rutgers.edu/) from the Rutgers University. Details can be found in [this paper](https://doi.org/10.1021/acs.jctc.1c00201). The code is available upon request from the authors. + +## DP-GEN + +[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 the remote server. Details can be found in [this paper](https://doi.org/10.1016/j.cpc.2020.107206). + +## 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).