Training on atomic energies

[rajnichahal]

Hi,
I was wondering if DeePMD allows for training using atomic energies, instead of training on system energies?

Thanks!

[wanghan-iapcm]

Yes it is possible to enable it by setting start_pref_ae and limit_pref_ae in the loss to non-zero values to enable atomic energy training. Please refer to the following doc for more details.

https://docs.deepmodeling.com/projects/deepmd/en/stable/train/train-input.html#argument:loss[ener]/start_pref_ae

[njzjz]

The data of atomic energy is also required in your case.

https://docs.deepmodeling.com/projects/deepmd/en/stable/data/system.html

[rajnichahal]

Thank you, both!