deepmd.pt.model.model.make_model

Module Contents

Functions

make_model(T_AtomicModel)

Make a model as a derived class of an atomic model.

deepmd.pt.model.model.make_model.make_model(T_AtomicModel: Type[deepmd.pt.model.atomic_model.base_atomic_model.BaseAtomicModel])

Make a model as a derived class of an atomic model.

The model provide two interfaces.

1. the forward_common_lower, that takes extended coordinates, atyps and neighbor list, and outputs the atomic and property and derivatives (if required) on the extended region.

2. the forward_common, that takes coordinates, atypes and cell and predicts the atomic and reduced property, and derivatives (if required) on the local region.

Parameters:

T_AtomicModel

The atomic model.

Returns:

CM

The model.