Table 1 RMSE of BPNN-LDA, BPNN-PBEsol and BPNN-SCAN for the training and test data.

From: Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide

 

BPNN-LDA

BPNN-PBEsol

BPNN-SCAN

Training

Test

Training

Test

Training

Test

Energy (meV/atom)

2.085

2.108

2.297

2.357

1.207

1.264

Force (\(10^{-2}\) eV/Ã…)

5.705

6.551

7.906

8.239

5.812

5.769

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