get_e_distance_to_hull_3D

get_e_distance_to_hull_3D#

autoplex.fitting.common.regularization.get_e_distance_to_hull_3D(hull, atoms, isolated_atoms_energies=None, energy_name='energy', element_order=None)[source]#

Calculate the energy distance to the convex hull in 3D.

Parameters:

  • hull – convex hull.

  • atoms ((ase.Atoms)) – structure to calculate mole-fraction of

  • isolated_atoms_energies ((dict)) – dictionary of isolated atom energies

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

  • element_order ((list)) – list of atomic numbers in order of choice (e.g. [42, 16] for MoS2)

Return type:

float