Simulation Enums

class mlip.simulation.enums.SimulationType(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)

Enum for the type of simulation.

MD

Molecular Dynamics.

MINIMIZATION

Energy minimization.

class mlip.simulation.enums.SimulationBackend(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)

Enum for the simulation backend.

JAX_MD

Simulations with the JAX-MD backend.

ASE

Simulations with the ASE backend.

class mlip.simulation.enums.TemperatureScheduleMethod(value, names=<not given>, *values, module=None, qualname=None, type=None, start=1, boundary=None)

Enum for the type of temperature schedule.

CONSTANT

Constant temperature schedule.

LINEAR

Linear temperature schedule.

TRIANGLE

Triangle temperature schedule.