atomistic.Atomwise

class atomistic.Atomwise(*args: Any, **kwargs: Any)

Predicts atom-wise contributions and accumulates global prediction, e.g. for the energy.

If aggregation_mode is None, only the per-atom predictions will be returned.

Parameters:

• n_in – input dimension of representation

• n_out – output dimension of target property (default: 1)

• n_hidden – size of hidden layers. If an integer, same number of node is used for all hidden layers resulting in a rectangular network. If None, the number of neurons is divided by two after each layer starting n_in resulting in a pyramidal network.

• n_layers – number of layers.

• aggregation_mode – one of {sum, avg} (default: sum)

• output_key – the key under which the result will be stored

• per_atom_output_key – If not None, the key under which the per-atom result will be stored