MACEPolarStateModel

MACE-POLAR atomic multipoles (density_coefficients) and spin-channel multipoles (spin_charge_density, spin density = up channel minus down channel, which integrates to multiplicity - 1), Gaussian-smeared with the model’s width.

Benchmark note (MACE-POLAR-1-S, 2026-10-20): the spin channels carry per-atom “spin” of order +-1 even for closed-shell singlets (it integrates to zero) and miss the textbook spin patterns of allyl, benzyl and phenoxyl radicals, so they should not be read as a physical spin density without validation. Total-charge differences (Fukui functions) behave sensibly.

supports_spin: bool

__init__(self, backend=None, atoms=None, **backend_opts): 

@classmethod
from_molecule(cls, mol, tag=None, **opts): 

@property
smearing(self): 

evaluate_state(self, coords, charge=0, multiplicity=1):