Table 1 Errors in energies, atomic forces and stresses of the fitting dataset for each MTP with respect to the DFT values
From: Elucidating oxide-ion and proton transport in ionic conductors using machine learning potentials
Ba7Nb4MoO20 ⋅ 0.5H2O | Sr3V2O8 ⋅ 0.33H2O | |||||
|---|---|---|---|---|---|---|
MAE | AAD | RMS | MAE | AAD | RMS | |
Errors in energy per atom (meV/atom) | 11.1 | 2.9 | 3.6 | 9.1 | 2.1 | 2.7 |
Errors in forces (eV/Å) | 5.52 | 0.33 | 0.39 | 1.71 | 0.25 | 0.29 |
Errors in stresses (kBar) | 2.19 | 0.79 | 0.91 | 1.85 | 0.54 | 0.62 |
