ED-SOAP descriptor¶

atom_hifi.soap_ML.soap.get_dist(soap_1, soap_2)[source]¶

atom_hifi.soap_ML.soap.generate_ED_SOAP(lib, lengthscale=1.2, SOAP_S_cut=np.float64(1.3660254037844386), SOAP_S_nmax=8, SOAP_S_lmax=4, SOAP_L_cut=2.5, SOAP_L_nmax=4, SOAP_L_lmax=3, species=None, periodic=True, atom_ids_per_structure=None)[source]¶

Embedded Doubled SOAP (ED-SOAP): concatenates a short-range and a long-range SOAP per atom (hence ‘doubled’), scaled by lengthscale. Designed for use with DECAF’s PCA embedding + MSC clustering (decaf.embed_cluster).

atom_ids_per_structure optionally selects SOAP evaluation centers for each structure. It does not remove atoms from the structures, so every selected center retains the same neighbours and descriptor row as a full evaluation.

Parameters:: lib (List)