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47 lines
2 KiB
Markdown
47 lines
2 KiB
Markdown
# DeePMD-kit
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DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build
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deep learning-based models of interatomic potential energy and force field and to perform molecular
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dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in
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molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and
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from metallic systems to chemically bonded systems.
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## Input Section
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Inference in CP2K is performed through the
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[DEEPMD](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.DEEPMD) section. As an example, the relevant
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section for DeePMD-kit is:
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```none
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&DEEPMD
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ATOMS W
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ATOMS_DEEPMD_TYPE 0
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POT_FILE_NAME DeePMD/W.pb
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&END DEEPMD
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```
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where the `W.pb` refers to the DeePMD model that was deployed using DeePMD-kit. An example for the
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full input file can be found and on the regtests, see
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[DeePMD_W.inp](https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-deepmd/DeePMD_W.inp)
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### Input details
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The tag [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.DEEPMD.ATOMS) expects a list of
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elements/kinds and
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[ATOMS_DEEPMD_TYPE](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.DEEPMD.ATOMS_DEEPMD_TYPE) expects
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a list of their index that is consistent with the `type_map` in DeePMD-kit parameters. If this is
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not done unphysical results will be obtained. Spotting such issues is quite straightforward as the
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energy is significantly wrong.
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## Compiling CP2K with Libdeepmd_c
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Running with DeePMD-kit requires compiling CP2K with the libdeepmd_c library. For the CP2K binaries,
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please install the toolchain using the flag `--with-deepmd`, which would download libdeepmd_c from
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DeePMD-kit Github release and compile. GPU support is enabled when CUDA envrionment exists.
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## Further Resources
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For additional references on Deep Potential and DeePMD-kit see:
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- DeepMD paper [](#Wang2018), [](#Zeng2023) and code <https://github.com/deepmodeling/deepmd-kit>
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- [DeepModeling documentations](https://docs.deepmodeling.com/)
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