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FabianFuchsML / se3-transformer-public

code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503
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Unit conversion for QM9 #27

Closed tuanle618 closed 2 years ago

tuanle618 commented 2 years ago

Hi @FabianFuchsML ,

I want to use the processed dataset provided by your google drive and was wondering what the conversion factors for the missing target [cv, A, B, C, u298_atom, h298_atom, g298_atom, u0_atom] are? For [cv, A, B, C] I believe its the factor 1.0, but for the [u298_atom, h298_atom, g298_atom] it's not clear for me. Is it also the provided hartree2eV variable in https://github.com/FabianFuchsML/se3-transformer-public/blob/master/experiments/qm9/QM9.py#L12-L33 ?

All the best,

Tuan

FabianFuchsML commented 2 years ago

Hi Tuan,

Yes, it's the Hartree units.

Best wishes! Fabian

tuanle618 commented 2 years ago

Hi Fabian, thanks a lot for the quick response! I'll adapt (multiply) the [u298_atom, h298_atom, g298_atom] targets with the hartree2eV variable then.

Best wishes, Tuan