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, )