mbeAlchemyScale#

class mbgdml.alchemy.mbeAlchemyScale(entity_id, order, switching_func, switching_kwargs)[source]#

Scale many-body interactions according to an alchemical parameter.

Parameters:

  • entity_id (int) – Entity ID to scale interactions of.

  • order (int) – Many-body order interactions to scale.

  • switching_func (callable) – Switching function that accepts data and arguments. See linear_switching() as an example.

  • switching_kwargs (dict) – Arguments for the switching function (besides data).

scale(data, **kwargs)[source]#

Scale energies and forces.

Parameters:

  • data (float or numpy.ndarray) – Data to scale.

  • kwargs – Additional arguments to pass into the switching function.