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wanghan-iapcm merged 1 commit into from
Jan 20, 2024
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docs: document CP2K interface #3158

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4 changes: 4 additions & 0 deletions doc/third-party/out-of-deepmd-kit.md
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Expand Up @@ -29,6 +29,10 @@ 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](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

[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).
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