autoplex.fitting.common.regularization

Functions for automatic regularization and weighting of training data.

Functions

calculate_hull_3D	Calculate the convex hull in 3D.
calculate_hull_ND	Calculate the convex hull in ND (N>=3).
get_convex_hull	Calculate the simple linear (E,V) convex hull.
get_e_distance_to_hull	Calculate the distance of a structure to the linear convex hull in energy.
get_e_distance_to_hull_3D	Calculate the energy distance to the convex hull in 3D.
get_intersect	Return the point of intersection of the lines passing through a2,a1 and b2,b1.
get_mole_frac	Calculate the mole-fraction of a structure.
label_stoichiometry_volume	Calculate the stoichiometry, energy, and volume coordinates for forming the convex hull.
piecewise_linear	Piecewise linear.
point_in_triangle_2D	Check if a point is inside a triangle in 2D.
point_in_triangle_ND	Check if a point is inside a region of hyperplanes in N dimensions.
set_sigma	Handle automatic regularisation based on distance to convex hull, amongst other things.

Classes

TYPE_CHECKING

bool(x) -> bool