19-Mar-2024, 10:44:27
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GNN TRAINING AND PERFORMANCE
Best epoch: 144
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.964
MAE = 0.094
RMSE = 0.122
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.121
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Validation set
Set size = 200
R2 = 0.954
MAE = 0.099
RMSE = 0.127
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.127
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Test set
Set size = 200
R2 = 0.947
MAE = 0.101
RMSE = 0.134
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.134
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.48 eV    (index=49)
02) 52.vasp    Error: -0.42 eV    (index=103)
03) 561.vasp    Error: 0.43 eV    (index=112)
