Large-cell magnetic anisotropy energy (MAE)

Compute the magnetocrystalline anisotropy energy (MAE) of a magnetic unit cell from a CIF by first-principles DFT (ABACUS LCAO DZP + TB2J split-SOC force theorem). Built for large cells (~20+ atoms) that fast ML predictors don't cover. Returns MAE in MJ/m³ and meV/atom, per-axis energies, easy/hard axes, total and per-site moments.