label_stoichiometry_volume

autoplex.fitting.common.regularization.label_stoichiometry_volume(atoms_list, isolated_atoms_energies, energy_name, element_order=None)

Calculate the stoichiometry, energy, and volume coordinates for forming the convex hull.

Parameters:

• atoms_list ((list[Atoms])) – list of atoms objects

• isolated_atoms_energies ((dict)) – dictionary of isolated atom energies {atomic_number: energy}

• energy_name ((str)) – name of energy key in atoms.info (typically a DFT energy)

• element_order ((list | None)) – list of atomic numbers in order of choice (e.g. [42, 16] for MoS2)

Return type:

np.ndarray