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43 lines
1.5 KiB
Markdown
43 lines
1.5 KiB
Markdown
# Atomic Cluster Expansion (ACE)
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The atomic cluster expansion is a complete descriptor of the local atomic environment. By
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introducing nonlinear functions of the atomic cluster expansion an interatomic potential is obtained
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that is comparable in accuracy to state-of-the-art machine learning potentials.
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## Input Section
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TODO
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Inference in CP2K is performed through the [ACE](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ACE)
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section. As an example, the relevant section for ACE is:
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```none
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&ACE
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ATOMS O H
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POT_FILE_NAME ./sample.yaml
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&END ACE
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```
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where the `sample.yaml` refers to the ACE model that was deployed using ACE. An example for the full
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input file can be found in the regtests, see
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[H2O-64_ACE_MD.inp](https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-ace/H2O-64_ACE_MD.inp)
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### Input details
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The tag [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ACE.ATOMS) expects a list of
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elements/kinds that are to be treated with ACE.
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[POT_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ACE.POT_FILE_NAME) expects the
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filename of the particular ACE fit.
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## Compiling CP2K with ACE
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Running with ACE requires compiling CP2K with the ACE library. For the CP2K binaries, please install
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the toolchain using the flag `--with-ace`, which would download ACE from ACE Github release and
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compile. GPU support is enabled when CUDA environment exists.
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## Further Resources
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For additional references on ACE see:
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- ACE paper [](#Drautz2019), [](#Lysogorskiy2021), [](#Bochkarev2024) and code
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<https://github.com/ICAMS/lammps-user-pace>
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