Can I use RuNNer instead of n2p2 for training?

[YuliangS]

Hi
As the title says, I found that RuNNer developed the fourth generation of NNP, which has not yet been implemented in n2p2, so I would like to ask if I can use AML to submit RuNNer training.

Thank you.
Yuliang

[cschran]

Hi Yuliang,

Short answer is not at the moment with the current source code.
Longer answer would be you could try to either implement your own runner calculator, or modify the template_cmd (and IO) such that it works with the runner executable.
Another option would be to curate your data using n2p2 2G-HD-NNPs and then switch to 4G for the final training.

All the best,
Christoph