asaplib.hypers package

Submodules

asaplib.hypers.hyper_acsf module

tools for generating hyperparameters for ACSF descriptors

asaplib.hypers.hyper_acsf.gen_default_acsf_hyperparameters(Zs, scalerange=1.0, sharpness=1.0, verbose=False, cutoff=None)

Parameters

• Zs (array-like, list of atomic species) –

• scalerange (type=float, scale the cutoffs of the SFs.) –

• sharpness (type=float, sharpness factor for atom_width, default=1.0,) – larger sharpness means more resolution, and more SFs will be generated.

• verbose (type=bool, default=False, more descriptions of what has been done.) –

asaplib.hypers.hyper_acsf.universal_acsf_hyper(global_species, facsf_param, dump=True, verbose=True)

format: acsf_js = {‘acsf1’: {‘type’: ‘ACSF’,

‘cutoff’: 2.0, ‘g2_params’: [[1, 1], [1, 2], [1, 3]], ‘g4_params’: [[1, 1, 1], [1, 2, 1], [1, 1, -1], [1, 2, -1]]}}

asaplib.hypers.hyper_soap module

tools for generating hyperparameters for SOAP descriptors

asaplib.hypers.hyper_soap.gen_default_soap_hyperparameters(Zs, multisoap=2, scalerange=1.0, soap_n=8, soap_l=4, sharpness=1.0, verbose=False)

Parameters

• Zs (array-like, list of atomic species) –

• soap_l (soap_n,) –

• multisoap (type=int, How many set of SOAP descriptors do you want to use? default=2) –

• sharpness (type=float, sharpness factor for atom_gaussian_width, scaled to heuristic for GAP, default=1.0) –

• range (type=float, the range of the SOAP cutoffs, scaled to heuristic for GAP, default=1.0) –

• verbose (type=bool, default=False, more descriptions of what has been done.) –

asaplib.hypers.hyper_soap.universal_soap_hyper(global_species, fsoap_param, dump=True)

asaplib.hypers.symfun_gen module

asaplib.hypers.symfun_gen.main(Zs, scalerange, sharpness)

scalerange: type=float, scale the cutoffs of the SFs. sharpness: type=float, sharpness factor for atom_width, default=1.0,

larger sharpness means more resolution, and more SFs will be generated.

rmin: type=float, distance in Angstrom to the first nearest neighbor.

Eliminates the symmetry functions that investigate the space between 0 and rmin.

asaplib.hypers.test module

asaplib.hypers.test.main(Zs, sharpness, scalerange, verbose, outfile)

asaplib.hypers.univeral_length_scales module

asaplib.hypers.univeral_length_scales.round_sigfigs(v, n_sig_figs)

asaplib.hypers.univeral_length_scales.system_pair_bond_lengths(Zs, length_scales)

Module contents