get_convex_hull

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

Calculate the simple linear (E,V) convex hull.

Parameters:

• atoms (list) – List of atoms objects.

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

Returns:

A tuple containing two elements: - lower_half_hull_points: list of points (volume, energy) in the convex hull (lower half only). - p: list of all points for testing purposes.

Return type:

tuple