Units of MD22 dataset

[rfhari]

Hi,

I'm trying to replicate the results obtained in this paper, particularly for the Buckyball catcher in the MD22 dataset. I understand that MACE uses energy in eVs and distances in Å. However, I'm not sure if the units in the Buckyball xyz files are aligned with MACE requirements or if I need to modify them. Can you please clarify this?

[gabor1]

Load it up in a viewer, eg Ovito, and check the length of carbon-carbon bonds. In Angstroms it should be between 1.2 and 1.4

[rfhari]

Thanks for the quick reply! Sorry I meant about the units of energy. Can you please confirm if it is in eV or kcal/mol or something else?

[ilyes319]

You need to convert from kcal/mol to eV.