label_stoichiometry_volume#
- autoplex.fitting.common.regularization.label_stoichiometry_volume(atoms_list, isolated_atoms_energies, energy_name, element_order=None)[source]#
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