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. 2023 Jun 8;19(12):3509–3525. doi: 10.1021/acs.jctc.3c00279

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
a

The CoRe optimizer and lifelong adaptive data selection were applied for 2000 epochs.