MACE Link

Note: Energy shown is the total electronic energy (including all-electron atomic contributions) from the MACE model. For solids, cohesive energy = E(bulk)/N − E(isolated atom); subtract isolated atom energies for your elements. For molecules, relative energies between conformers are physically meaningful; absolute values depend on the DFT reference (ωB97M-D3BJ for MACE-OFF, PBE for MACE-MP-0).

Limitations & Uncertainty

• ML potential, not QM: MACE is a machine-learned surrogate for DFT, not a first-principles calculation. Accuracy depends on the training data distribution.
• Out-of-distribution risk: Structures or chemistries far from the training set (exotic bonding, extreme pressures, charged species) may produce unreliable results with no built-in warning.
• No uncertainty estimates: These models do not provide prediction confidence intervals. Consider running multiple model sizes (small/medium/large) and comparing results to gauge robustness.
• MACE-OFF scope: Trained on neutral, closed-shell organic molecules only (H, C, N, O, F, P, S, Cl, Br, I). Not suitable for metals, radicals, ions, or extended solid-state systems.