Table 1 Root mean square errors (RMSEs) of energies (meV/atom), forces (meV Å−1) and charges (me) for the datasets introduced in ref. 49.
From: SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects
2G-BPNN | 3G-BPNN | 4G-BPNN | SpookyNet | ||
|---|---|---|---|---|---|
C10H2/C10H\({}_{3}^{+}\) | Energy | 1.619 | 2.045 | 1.194 | 0.364 |
Forces | 129.5 | 231.0 | 78.00 | 5.802 | |
Charges | — | 20.08 | 6.577 | 0.117 | |
Na8/9Cl\({}_{8}^{+}\) | Energy | 1.692 | 2.042 | 0.481 | 0.135 |
Forces | 57.39 | 76.67 | 32.78 | 1.052 | |
Charges | — | 20.80 | 15.83 | 0.111 | |
Ag\({}_{3}^{+/-}\) | Energy | 352.0 | 320.2 | 1.323 | 0.220 |
Forces | 1803 | 1913 | 31.69 | 26.64 | |
Charges | — | 26.48 | 9.976 | 0.459 | |
Au2–MgO | Energy | 2.287 | — | 0.219 | 0.107 |
Forces | 153.1 | — | 66.0 | 5.337 | |
Charges | — | — | 5.698 | 1.013 |
