Fig. 2. Ground and excited-state electron densities for the C_S ground-state minimum energy structure of MA.

1st row: S₀ ground-state densities. 2nd row: density differences between S₁ and S₀. 3rd row: density differences between S₂ and S₀. An isosurface of 0.1 e/Bohr³ was used for plotting densities and density differences. Left column: ML predictions, right column: ab initio TD-PBE0 predictions. Each density is represented by an isosurface plot. For density differences, red means an accumulation of electronic charge in the excited state and blue means a depletion.