trn.create_Gs(elements, num_radial_etas, num_angular_etas, num_zetas,
angular_type)
symm_funcs["Selected"] = trn.Gs
G2 = make_symmetry_functions(elements=elements,
type="G2",
etas=[0.05, 0.23, 1.0, 5.0],
centers=np.zeros(4))
G4 = make_symmetry_functions(
elements=elements,
type="G4",
etas=0.005 * np.ones(1),
zetas=[1.0, 4.0],
gammas=[1.0, -1.0],
)
symm_funcs["Default"] = G2 + G4
anl = Analyzer()
plter = Plotter()
r, rdf = anl.calculate_rdf(train_traj, r_max=cutoff.Rc)
for label, symm_func in symm_funcs.items():
plter.plot_symmetry_functions(
label + "_rad.png",
label + "_ang.png",
symm_func,
rij=r,
rdf=rdf,
cutoff=cutoff,
)
