PhysNet Wrapper

class esteem.wrappers.physnet.PhysNetWrapper(**kwargs)

Sets up, trains and runs a PhysNet Neural Network Calculator to represent a potential energy surface.

load(seed, target=None, prefix='', suffix='', atoms=None)

Loads an existing PhysNet Calculator

seed: str

target: int

suffix: str

kwargs: dict

other keywords

reset_loss(seed, prefix='', suffix='', target=None)

Runs training for PhysNet model using an input trajectory as training points

seed: str

target: int

suffix: str

prefix: str

train(seed, prefix='', suffix='', trajfile='', target=None, restart=False, **kwargs)

Runs training for PhysNet model using an input trajectory as training points

seed: str

target: int

suffix: str

trajfile: str

restart: bool

kwargs: dict

run_md(model, mdseed, calc_params, md_steps, md_timestep, superstep, temp, solvent=None, charge=0, restart=False, readonly=False, constraints=None, dynamics=None, continuation=None)

Runs a Molecular Dynamics calculation with the PhysNet 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

geom_opt(model, seed, calc_params, driver_tol='default', solvent=None, charge=0, spin=0, writeonly=False, readonly=False, continuation=False, cleanup=False, traj=None)

Runs a geometry optimisation calculation with the PhysNet ASE calculator

model: ASE Atoms

seed: str

calc_params: dict

dummy: str

driver_tol:

target: int or None

solvent: str or None

readonly: bool

freq(model_opt, seed, calc_params, solvent=None, charge=0, temp=300, writeonly=False, readonly=False, continuation=False, summary=True, cleanup=True)

Runs a Vibrational Frequency calculation with the PhysNet 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

singlepoint(model, seed, calc_params, solvent=None, charge=0, spin=0, forces=False, dipole=True, readonly=False, continuation=False, cleanup=True)

Runs a singlepoint calculation with the PhysNet ASE calculator

model: ASE Atoms

seed: str

suffix: str

dummy: str

target: int or None

solvent: str or None

readonly: bool