Simulation Enums

class mlip.simulation.enums.SimulationType(*values)

Enum for the type of simulation.

MD

Molecular Dynamics.

MINIMIZATION

Energy minimization.

TS_SEARCH

Transition state search.

class mlip.simulation.enums.MDIntegrator(*values)

Enum for the type of MD integrator.

NVT_LANGEVIN

Integrates using Langevin dynamics in the NVT ensemble.

NPT_MC_LANGEVIN

Integrates using Langevin dynamics in the NPT ensemble using a Monte-Carlo Barostat.

class mlip.simulation.enums.SimulationBackend(*values)

Enum for the simulation backend.

JAX_MD

Simulations with the JAX-MD backend.

ASE

Simulations with the ASE backend.

class mlip.simulation.enums.TemperatureScheduleMethod(*values)

Enum for the type of temperature schedule.

CONSTANT

Constant temperature schedule.

LINEAR

Linear temperature schedule.

TRIANGLE

Triangle temperature schedule.