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

[Ask Hjorth Larsen]

Hi,

Am Di., 20. Aug. 2019 um 09:59 Uhr schrieb Joonho Park via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> 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.

Although someone here might know, I'd suggest asking on an AMP mailing
list or forum.

Best regards
Ask

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