18-Mar-2024, 16:38:13
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GNN TRAINING AND PERFORMANCE
Best epoch: 121
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.969
MAE = 0.082
RMSE = 0.104
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.104
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Validation set
Set size = 180
R2 = 0.944
MAE = 0.094
RMSE = 0.138
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.138
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Test set
Set size = 180
R2 = 0.968
MAE = 0.089
RMSE = 0.122
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.121
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OUTLIERS (TEST SET)
01) 236.vasp    Error: -0.40 eV    (index=45)
02) 365.vasp    Error: 0.55 eV    (index=68)
03) 625.vasp    Error: -0.54 eV    (index=123)
