Fig. 3: The RMS errors of different data sets vs. NNRF generation.
From: Neural network reactive force field for C, H, N, and O systems
The energy RMS error (ERMSE) in (a) and the force RMS error (FRMSE) in (b) from Gen1.1 to Gen1.9 NNRF for three datasets (Training set, Validation set, and Testing set). The ERMSE and FRMSE for a single iteration (Gen1.7 NNRF) can be found in Supplementary Fig. 5.
