get_e_distance_to_hull

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

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 the energy key in atoms.info (typically a DFT energy)

Return type:

float