atomistics.calculators.ase.calc_molecular_dynamics_langevin_with_ase

atomistics.calculators.ase.calc_molecular_dynamics_langevin_with_ase(structure: Atoms, ase_calculator: Calculator, run: int = 100, thermo: int = 100, timestep: float = 1.0, temperature: float = 100.0, friction: float = 0.002, output_keys: tuple[str] = ('positions', 'cell', 'forces', 'temperature', 'energy_pot', 'energy_tot', 'pressure', 'velocities', 'volume')) → dict

Perform molecular dynamics simulation using the Langevin algorithm with ASE.

Parameters:

• structure (Atoms) – The atomic structure to simulate.

• ase_calculator (ASECalculator) – The ASE calculator to use for energy and force calculations.

• run (int) – The number of MD steps to perform.

• thermo (int) – The interval at which to print thermodynamic properties.

• timestep (float) – The time step size in fs.

• temperature (float) – The desired temperature in Kelvin.

• friction (float) – The friction coefficient for the Langevin thermostat.

• output_keys (list[str]) – The keys of the properties to include in the output dictionary.

Returns:

A dictionary containing the calculated properties at each MD step.

Return type:

dict