[ase-users] Can energy conversion be available in importing an external calculator?

[Joonho Park]

Hi,
I am using Atomistic Machine-Learning Package (AMP) combined with ASE.

When AMP is trained in the unit of eV, MD in ASE is running properly.
If AMP is trained in the unit of kJ/mol, can it be used for MD in ASE such
as
   atoms.set_calculator(calc)
, where calc is AMP potential (kJ/mol) so unit conversion is required.

Joonho

Department of Chemistry, KAIST
cp: +82-10-3645-4218
office: +82-42-2863
Researcher
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