The question
If I do not have total potential energies available that I can put into the training data file, can I just set them to zero and proceed with the training?
What did you already try?
I have tried this and it seems to work, if I skip the normalization via nnp-norm (which would give me zeros and infinities). However, I would like to know whether it is mathematically sound to do this.
Many thanks in advance
Thorren
Edit: I noted that this might not be a good idea overall. Please feel free to delete this post
The question If I do not have total potential energies available that I can put into the training data file, can I just set them to zero and proceed with the training?
What did you already try? I have tried this and it seems to work, if I skip the normalization via nnp-norm (which would give me zeros and infinities). However, I would like to know whether it is mathematically sound to do this.
Many thanks in advance Thorren
Edit: I noted that this might not be a good idea overall. Please feel free to delete this post