Questions Regarding Model Training

[kangmg]

Dear TorchANI developer,

I'm training an ANI model with a new element using the tutorial and have a few questions:

1. The tutorial notebook doesn’t use EnergyShifter, yet it seems to be applied by default in the pretrained model. What is the purpose of EnergyShifter, and how can I generate sae_linfit.dat file?

2. How can I save the trained model in the neurochem format ?

3. It seems that pbc or cell-batched training and prediction are not supported yet. However, I heard that the ANI-1xnr model is trained with periodic boundary conditions. In this case, is the batch size set to 1?

Sincerely,
kangmg