Fig. 5: Energy distribution and computational approaches in the Fe32C4 system.
From: Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model
a Boltzmann proportion of low-energy configurations under specific temperature condition. b Energy landscape of different computational approaches in the Fe32C4 System. The energy landscape for various approaches, including ground state energy (E_opt), single-point energy (E_sp), single-point energy after SBA relaxation (E_SBA_sp) and electrostatic energy (E_elec). The left y-axis represents the energy range of E_opt, E_sp, and E_SBA_sp, while the right y-axis shows the range of E_elec. E_opt (gray circles), E_sp (red circles), E_elec (blue circles), and E_SBA_sp (green circles).
