catkit.pawprint package

Submodules

catkit.pawprint.generator module

class catkit.pawprint.generator.Fingerprinter(images=None)[source]

Parent class for all fingerprint generators.

get_fp(parameters, operation_list)[source]

Return the fingerprints for a list of images of single atoms object for the given parameters.

Parameters:
  • parameters (list of str) – Names of seeding parameters available in the parameters database.
  • operation_list (list of functions) – A list of operation functions to produce the fingerprints from.
Returns:

fingerprints – Fingerprints for the images produced from the provided seed parameters.

Return type:

ndarray (n, m)

catkit.pawprint.generator.get_connectivity(atoms, method=None)[source]

Returns an estimate of the connectivity matrix for a given atoms-object from CatGen.

Parameters:
  • atoms (object) – Molecular structure with out without adsorbates.
  • method (str (None or 'voronoi')) –

    Method for estimating the connectivity matrix:

    None - standard cutoff radius method. voronoi - best suited for bulk characterization.

Returns:

connectivity – Estimated connectivity matrix where n is the number of atoms in the atoms-object.

Return type:

ndarray (n, n)

catkit.pawprint.operations module

catkit.pawprint.operations.autocorrelation(atoms=None, atoms_parameters=None, connectivity=None, d=0)[source]

Autocorrelation convolution for systems without pbc.

catkit.pawprint.operations.bonding_convolution(atoms=None, atoms_parameters=None, connectivity=None)[source]

Perform convolution of metal atoms with bonded adsorbates.

catkit.pawprint.operations.periodic_convolution(atoms=None, atoms_parameters=None, connectivity=None, d=0, normalize=False)[source]

Return the square of each property with each atom. For distance 1 the covolutions returns the multiple of each property for all neighboring atom pairs.

catkit.pawprint.operations.raw_properties(atoms=None, atoms_parameters=None, connectivity=None)[source]

Return all atom properties without manipulation.

Module contents

class catkit.pawprint.Fingerprinter(images=None)[source]

Parent class for all fingerprint generators.

get_fp(parameters, operation_list)[source]

Return the fingerprints for a list of images of single atoms object for the given parameters.

Parameters:
  • parameters (list of str) – Names of seeding parameters available in the parameters database.
  • operation_list (list of functions) – A list of operation functions to produce the fingerprints from.
Returns:

fingerprints – Fingerprints for the images produced from the provided seed parameters.

Return type:

ndarray (n, m)