Energy
schemas.atomistic.energy.EnergySchema
¶
Bases: BaseModel, YamlIO
Information that characterizes various energies of a system.
electronic = Field(default=None)
class-attribute
instance-attribute
¶
Electronic energy is the quantum-mechanical expectation value of the electronic Hamiltonian. It encompasses all kinetic and potential contributions from the Coulombic interactions of the electrons.
Cadence: microstate
UUID: 9e4bdf45-0150-4605-9528-e23aed0be9f2
kinetic = Field(default=None)
class-attribute
instance-attribute
¶
The total kinetic energy of the atomistic system associated with the translational, rotational, and vibrational motion of its particles.
Cadence: microstate
UUID: 0095592c-587d-4a65-a7f0-d85b588bf2dc
model_config = ConfigDict(arbitrary_types_allowed=True)
class-attribute
instance-attribute
¶
potential_mm = Field(default=None)
class-attribute
instance-attribute
¶
Classical (i.e., molecular mechanics) potential energy including the sum of bonded and non-bonded terms.
Cadence: microstate
UUID: 399ff4fb-1b3d-41a4-a87a-8143c1646b28