Energy Prediction
=================

The peanut models predict potential energy surfaces based on the learned representations.

All models predict atom-wise energy contributions which are then aggregated to obtain the total energy for the molecular system.


.. math::   

    E^{(b)} = \sum\limits_{i \in b} E_i.

where :math:`b` denotes the batch during each training step, and :math:`E_i` is the energy contribution from atom :math:`i`.
The energy prediction head typically consists of several fully connected layers that take the final atom-wise representations as input and output scalar energy contributions for each atom.