Atomic Cluster Expansion (ACE)
The atomic cluster expansion is a complete descriptor of the local atomic environment. By introducing nonlinear functions of the atomic cluster expansion an interatomic potential is obtained that is comparable in accuracy to state-of-the-art machine learning potentials.
Input Section
TODO
Inference in CP2K is performed through the ACE section. As an example, the relevant section for ACE is:
&ACE
ATOMS O H
POT_FILE_NAME ./sample.yaml
&END ACE
where the sample.yaml
refers to the ACE model that was deployed using ACE. An example for the full
input file can be found in the regtests, see
H2O-64_ACE_MD.inp
Input details
The tag ATOMS expects a list of elements/kinds that are to be treated with ACE. POT_FILE_NAME expects the filename of the particular ACE fit.
Compiling CP2K with ACE
Running with ACE requires compiling CP2K with the ACE library. For the CP2K binaries, please install
the toolchain using the flag --with-ace
, which would download ACE from ACE Github release and
compile. GPU support is enabled when CUDA environment exists.
Further Resources
For additional references on ACE see:
ACE paper Drautz2019, Lysogorskiy2021, Bochkarev2024 and code https://github.com/ICAMS/lammps-user-pace