Table 1 Test root mean squared errors (RMSE) energies (E) in meV/atom, forces (F) in meV/Å are reported for different models with cutoffs rcut
From: Machine learning of charges and long-range interactions from energies and forces
ACE | χ + η(ACE) | 3G-HDNNP | 4G-HDNNP | CACE-SR | CACE-LR | ||
|---|---|---|---|---|---|---|---|
rcut | 6 Å | 6 Å | 4.23 Å | 4.23 Å | 4.23 Å | 4.23 Å | |
\({{{\rm{C}}}}_{10}{{{\rm{H}}}}_{2}/{{{\rm{C}}}}_{10}{{{\rm{H}}}}_{3}^{+}\) | E | 0.76 | 0.75 | 2.045 | 1.194 | 1.27 | 0.73 |
F | 37.22 | 35.16 | 231.0 | 78.00 | 91.0 | 36.9 | |
rcut | 6 Å | 6 Å | 5.29 Å | 5.29 Å | 5.29 Å | - | |
\({{{\rm{Ag}}}}_{3}^{+/-}\) | E | 809.62 | 0.21 | 320.2 | 1.323 | 0.162 | - |
F | 285.81 | 23.10 | 1913 | 31.69 | 29.0 | - | |
rcut | 6 Å | 6 Å | 5.29 Å | 5.29 Å | 5.29 Å | 5.29 Å | |
\({{{\rm{Na}}}}_{8/9}{{{\rm{Cl}}}}_{8}^{+}\) | E | 1.55 | 0.71 | 2.042 | 0.481 | 1.58 | 0.21 |
F | 41.72 | 12.35 | 76.67 | 32.78 | 48.8 | 9.78 | |
rcut | 6 Å | 6 Å | - | 4.23 Å | 5.5 Å | 5.5 Å | |
Au2-MgO(001) | E | 2.56 | 1.63 | - | 0.219 | 2.25 | 0.073 |
F | 88.70 | 50.27 | - | 66.00 | 59.3 | 7.91 |
