1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
|
# 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](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ACE)
section. As an example, the relevant section for ACE is:
```none
&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](https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-ace/H2O-64_ACE_MD.inp)
### Input details
The tag [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ACE.ATOMS) expects a list of
elements/kinds that are to be treated with ACE.
[POT_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.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>
|
