18-Mar-2024, 15:56:40
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GNN TRAINING AND PERFORMANCE
Best epoch: 45
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.960
MAE = 0.102
RMSE = 0.133
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.132
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Validation set
Set size = 120
R2 = 0.937
MAE = 0.110
RMSE = 0.162
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.162
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Test set
Set size = 120
R2 = 0.929
MAE = 0.124
RMSE = 0.166
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.166
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.58 eV    (index=103)
02) 559.vasp    Error: 0.52 eV    (index=111)
03) 561.vasp    Error: 0.53 eV    (index=112)
