MPMorphMLFFMDMaker

class atomate2.forcefields.flows.mpmorph.MPMorphMLFFMDMaker(production_md_maker=<factory>, name='MP Morph MLFF MD Maker', equilibrium_volume_maker=None, quench_maker=None)[source]

Bases: MPMorphMDMaker

Define a ML ForceField MPMorph flow.

This flow uses NVT molecular dynamics to: (1 - optional) Determine the equilibrium volume of an amorphous

structure via EOS fit.

(2 - optional) Quench the equilibrium volume structure from a higher

temperature down to a lower desired “production” temperature.

  1. Run a production, longer-time MD run in NVT. The production run can be broken up into smaller steps to ensure the simulation does not hit wall time limits.

Check atomate2.common.flows.mpmorph for MPMorphMDMaker.

Unlike the VASP base MPMorph flows, this class will not run calculations by default. The user needs to specify a forcefield.

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • equilibrium_volume_maker (EquilibriumVolumeMaker) – MDMaker to generate the equilibrium volumer searcher; uses EquilibriumVolumeMaker with a ForceFieldMDMaker (MLFF)

  • production_md_maker (ForceFieldMDMaker) – MDMaker to generate the production run(s); inherits from ForceFieldMDMaker (MLFF)

  • quench_maker (SlowQuenchMaker or FastQuenchMaker or None) – SlowQuenchMaker - MLFFMDMaker that quenches structure from high to low temperature FastQuenchMaker - DoubleRelaxMaker + Static that “quenches” structure to 0K

classmethod from_temperature_and_steps(temperature, n_steps_convergence=5000, n_steps_production=1000, end_temp=None, md_maker=None, quench_maker=None)[source]

Create a MPMorphMLFFMDMaker from temperature and steps.

Recommended for friendly user experience.

Parameters:

  • temperature (float) – Temperature of the equilibrium volume search and production run in Kelvin

  • n_steps_convergence (int) – Number of steps for the convergence run(s)

  • n_steps_production (int) – Total number of steps for the production run(s)

  • end_temp (float or None) – If a float, the temperature to ramp down to in the production run. If None (default), set to temperature.

  • md_maker (ForceFieldMDMaker) – MDMaker to generate the molecular dynamics jobs specifically for MLFF MDs. This is a generalization to any MLFF MD Maker, e.g., CHGNetMDMaker

  • quench_maker (SlowQuenchMaker or FastQuenchMaker or None) – SlowQuenchMaker - MLFFMDMaker that quenches structure from high to low temperature FastQuenchMaker - DoubleRelaxMaker + Static that “quenches” structure to 0K

Return type:

Self