class atomistic.DipoleMoment(*args: Any, **kwargs: Any)[source]

Predicts dipole moments from latent partial charges and (optionally) local, atomic dipoles. The latter requires a representation supplying (equivariant) vector features.


  • n_in – input dimension of representation

  • 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.

  • activation – activation function

  • predict_magnitude – If true, calculate magnitude of dipole

  • return_charges – If true, return latent partial charges

  • dipole_key – the key under which the dipoles will be stored

  • charges_key – the key under which partial charges will be stored

  • correct_charges – If true, forces the sum of partial charges to be the total charge, if provided, and zero otherwise.

  • use_vector_representation – If true, use vector representation to predict local, atomic dipoles.