ase_uhal.committee_calculators.ACEHALCalculator#

class ase_uhal.committee_calculators.ACEHALCalculator(ace_params, committee_size, prior_weight, **kwargs)[source]#

__init__(ace_params, committee_size, prior_weight, **kwargs)#

Parameters:

ace_params (string or dict) – If ace_params is a string: Use ACEpotentials.load_model to load the model json file given by ace_params If ace_params is a dict: interpret ace_params as the hyperparameters dict for ACEpotentials.ace1_model e.g.

ace_params = {"elements" : ["Si"], # Expects list of str
              "order" : 3, # Expects an int
              "totaldegree" : 10, # Expects an int
              "rcut" : 5.0 # Expects a float
             }

committee_size: int: Number of members in the linear committee
prior_weight: float: Weight corresponding to the prior matrix in the linear system
**kwargs: Keyword Args: Extra keywork arguments fed to BaseCommitteeCalculator

resample_committee(committee_size=None)#

Resample the committee, based on the states of self.likelihood and self.sqrt_prior Populates self.committee_weights based on the newly sampled committee

Parameters:: committee_size (int, optional) – New size of the committee, if supplied. By default, a committee of size self.n_comm is drawn

select_structure(atoms)#

sync()#

get_descriptor_energy(atoms=None)#

Get “descriptor energy”, which is the average of descriptor vectors in the structure

Returns an array of length self.n_desc

get_descriptor_forces(atoms=None)#

Get “descriptor forces”, which are the derivatives w.r.t atomic positions of the total descriptor energy

Returns an array of shape (self.n_desc, Nats, 3)

get_descriptor_stress(atoms=None)#

Get “descriptor stresses”, which are the stress analogues to the total descriptor energy

Returns an array of shape (self.n_desc, 3, 3)

get_committee_energies(atoms=None)#

Get energy predictions by each member of the committee

Returns an array of length self.n_comm

get_committee_forces(atoms=None)#

Get force predictions by each member of the committee

Returns an array of shape (self.n_comm, Nats, 3)

get_committee_stresses(atoms=None)#

Get stress predictions by each member of the committee

Returns an array of shape (self.n_comm, 3, 3)

get_bias_energy(atoms=None)#

get_bias_forces(atoms=None)#

get_bias_stress(atoms=None)#

Methods

`__init__`(ace_params, committee_size, ...)
`band_structure`()	Create band-structure object for plotting.
`calculate`(atoms, properties, system_changes)	Calculation for descriptor properties, committee properties, normal properties, and HAL properties
`calculate_numerical_forces`(atoms[, d])	Calculate numerical forces using finite difference.
`calculate_numerical_stress`(atoms[, d, voigt])	Calculate numerical stress using finite difference.
`calculate_properties`(atoms, properties)	This method is experimental; currently for internal use.
`calculation_required`(atoms, properties)
`check_state`(atoms[, tol])	Check for any system changes since last calculation.
`export_properties`()
`get_atoms`()
`get_bias_energy`([atoms])
`get_bias_forces`([atoms])
`get_bias_stress`([atoms])
`get_charges`([atoms])
`get_committee_energies`([atoms])	Get energy predictions by each member of the committee
`get_committee_forces`([atoms])	Get force predictions by each member of the committee
`get_committee_stresses`([atoms])	Get stress predictions by each member of the committee
`get_default_parameters`()
`get_descriptor_energy`([atoms])	Get "descriptor energy", which is the average of descriptor vectors in the structure
`get_descriptor_forces`([atoms])	Get "descriptor forces", which are the derivatives w.r.t atomic positions of the total descriptor energy
`get_descriptor_stress`([atoms])	Get "descriptor stresses", which are the stress analogues to the total descriptor energy
`get_dipole_moment`([atoms])
`get_forces`([atoms])
`get_magnetic_moment`([atoms])
`get_magnetic_moments`([atoms])	Calculate magnetic moments projected onto atoms.
`get_potential_energies`([atoms])
`get_potential_energy`([atoms, force_consistent])
`get_property`(name[, atoms, allow_calculation])	Get the named property.
`get_stress`([atoms])
`get_stresses`([atoms])	the calculator should return intensive stresses, i.e., such that stresses.sum(axis=0) == stress
`read`(label)	Read atoms, parameters and calculated properties from output file.
`read_atoms`(restart, **kwargs)
`resample_committee`([committee_size])	Resample the committee, based on the states of self.likelihood and self.sqrt_prior Populates self.committee_weights based on the newly sampled committee
`reset`()	Clear all information from old calculation.
`select_structure`(atoms)
`set`(**kwargs)	Set parameters like set(key1=value1, key2=value2, ...).
`set_label`(label)	Set label and convert label to directory and prefix.
`sync`()
`todict`([skip_default])	Obtain a dictionary of parameter information

Attributes

`default_parameters`	Default parameters
`directory`
`discard_results_on_any_change`	Whether we purge the results following any change in the set() method.
`energy_weight`
`forces_weight`
`ignored_changes`	Properties of Atoms which we ignore for the purposes of cache
`implemented_properties`	Properties calculator can handle (energy, forces, ...)
`label`
`name`
`stress_weight`

ase_uhal.committee_calculators.ACEHALCalculator#

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