get_e_distance_to_hull

get_e_distance_to_hull#

autoplex.fitting.common.regularization.get_e_distance_to_hull(hull, atoms, energy_name='energy', **kwargs)[source]#

Calculate the distance of a structure to the linear convex hull in energy.

Parameters:

  • hull ((np.array)) – points in the convex hull

  • atoms ((Atoms)) – structure to calculate distance to hull

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

Return type:

float