Energy

class mlptrain.energy.Energy(predicted: float | None = None, true: float | None = None, bias: float | None = None, inherited_bias: float | None = None)

Bases: object

Energy in units of eV

__init__(predicted: float | None = None, true: float | None = None, bias: float | None = None, inherited_bias: float | None = None)

Energy

Parameters:

bias

property delta: float

Difference between true and predicted energies

Raises:

(ValueError) – If at least one energy is not defined