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_atom_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_atom_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