Fig. 4. Residuals for transferability task on small alkanes.

a, b Values on the x-axis, the target corrections, correspond to the errors in total energy of PBE compared to the reference method CCSD(T). Prediction errors on the y-axis are defined as the errors of NeuralXC optimized on ethane and propane with respect to CCSD(T). Shaded area corresponds to an error of ±2mH, the threshold chosen by Cheng et al.²⁶. Values in parentheses correspond to (mean absolute error, maximum absolute error, R² for the residuals).