AMP Wrapper¶
Defines the AMPWrapper Class
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class
esteem.wrappers.amp.AMPWrapper[source]¶ Sets up and runs the AMP Calculator (via ASE) to use a neural-network representation of a potential energy surface.
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load(seed, target=None, prefix='', suffix='', **kwargs)[source]¶ Loads an existing AMP Calculator
seed: str
target: int
suffix: str
- kwargs: dict
- other keywords to pass to AMP.load
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train(seed, prefix='', suffix='', trajfile='', target=None, restart=False, **kwargs)[source]¶ Runs training for AMP ASE calculator using an input trajectory as training points
seed: str
target: int
suffix: str
trajfile: str
restart: bool
kwargs: dict
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run_md(model, mdseed, calc_params, md_steps, md_timestep, superstep, temp, solvent=None, restart=False, readonly=False, constraints=None, dynamics=None, continuation=None)[source]¶ Runs a Molecular Dynamics calculation with the AMP ASE calculator.
model: ASE Atoms
seed: str
calc_params: dict
md_steps: int
md_timestep: float
superstep: int
temp: float
target: int or None
solvent: str or None
restart: bool
readonly: bool
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geom_opt(model, seed, calc_params, driver_tol='default', solvent=None, readonly=False)[source]¶ Runs a geometry optimisation calculation with the AMP ASE calculator
model: ASE Atoms
seed: str
calc_params: dict
dummy: str
driver_tol:
target: int or None
solvent: str or None
readonly: bool
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freq(model_opt, seed, calc_params, solvent=None, charge=0, temp=300, writeonly=False, readonly=False, continuation=False, cleanup=True)[source]¶ Runs a Vibrational Frequency calculation with the AMP ASE calculator
model_opt: ASE Atoms
seed: str
suffix: str
dummy: str
driver_tol:
target: int or None
solvent: str or None
temp: float
readonly: bool
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