Use of MACE potentials via OpenKIM
It is possible to use MACE in OpenKIM via the Torch ML driver https://openkim.org/id/MD_173118614730_001.
In DL_POLY this present a units issue which are currently fixed in our KIM interface. MACE for example complains of only eV units allowed.
TorchMLModelDriverImplementation.cpp:1052 * Only eV supported for energy unit
We will need to select this value https://gitlab.com/ccp5/dl-poly/-/blob/devel/source/kim.F90?ref_type=heads#L646 whilst accounting for the energy units here https://gitlab.com/ccp5/dl-poly/-/blob/devel/source/kim.F90?ref_type=heads#L968 (i.e. converting to DLP internal energy units).
It would make sense to have it so that that unit automatically matches the user request in FIELD, https://gitlab.com/ccp5/dl-poly/-/blob/devel/source/ffield.F90?ref_type=heads#L5930, if indeed those are all possible in KIMs API, some conversion Subroutine catching errors could be written.
I imagine the API offers more than kim_energy_unit_amu_a2_per_ps2.