Table 3. RMSE Values of Individual HDNNPs, i.e., before Ensembling, and the Ensemble Trained on Reference Data Set A Using ACSF or eeACSFsa.
Individual HDNNPs | ACSF | eeACSF |
---|---|---|
RMSE(Etrain)/meV atom–1 | 2.0 ± 0.2 | 2.5 ± 0.3 |
RMSE(Etest)/meV atom–1 | 2.3 ± 0.2 | 2.8 ± 0.3 |
RMSE(Fα,ntrain)/meV Å–1 | 59 ± 3 | 73 ± 3 |
RMSE(Fα,ntest)/meV Å–1 | 87 ± 9 | 92 ± 8 |
Ensemble | ||
---|---|---|
RMSE(E)/meV atom–1 | 0.9 | 1.3 |
RMSE(Fα,n)/meV Å–1 | 34 | 44 |
The CoRe optimizer and lifelong adaptive data selection were applied for 2000 epochs.