19-Mar-2024, 10:55:34
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GNN TRAINING AND PERFORMANCE
Best epoch: 43
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.955
MAE = 0.102
RMSE = 0.131
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.129
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Validation set
Set size = 200
R2 = 0.952
MAE = 0.104
RMSE = 0.137
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.136
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Test set
Set size = 200
R2 = 0.943
MAE = 0.105
RMSE = 0.146
Mean Bias Error = 0.034
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.142
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.63 eV    (index=21)
02) 163.vasp    Error: 0.87 eV    (index=28)
03) 579.vasp    Error: 0.43 eV    (index=114)
