19-Mar-2024, 10:43:22
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GNN TRAINING AND PERFORMANCE
Best epoch: 45
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.956
MAE = 0.102
RMSE = 0.133
Mean Bias Error = -0.023
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.131
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Validation set
Set size = 200
R2 = 0.944
MAE = 0.109
RMSE = 0.145
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.145
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Test set
Set size = 200
R2 = 0.936
MAE = 0.112
RMSE = 0.147
Mean Bias Error = -0.017
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.146
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.52 eV    (index=49)
02) 52.vasp    Error: -0.51 eV    (index=103)
03) 559.vasp    Error: 0.45 eV    (index=111)
