alframework.ml_interfaces.neurochem_interface module

NeuroChemCalculator(model_details)

Neurochem calculator that uses an ensemble of ANI neural networks.

Args:

model_details (dict): Dictionary containing the details of the model.

Returns:

(ase_interface.ANIEN): An object representing an ensemble of ANI neural networks.

class NeuroChemTrainer(ensemble_size, gpuids, force_training=True, periodic=False, rmhighe=False, rmhighf=False, build_test=True, remove_existing=False)

Bases: object

Class that interfaces ALF and neurochem/ANI

train_models(tparam)

Trains an ensemble of ANI networks.

Args:

tparam (dict): Dicitonary containing training parameters.

Returns:

(tuple): Tuple of lists (all_nets, completed) where the first element contain training information of the

networks and the second element tell us whether training was successfuly completed or not.