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Update neuralnetwork class #63

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merged 1 commit into from
Jan 7, 2024
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  • move calculation of dxdr from calculate_loss into normalize function
  • modified the calculation of dxdr in calculate_loss and evaluate functions
  • test the code by re-train SNAP MLP for MoNbTaW RHEAs. The performances are showed as follows.
    Force_Train
    Energy_Train
    Stress_Train

- move calculation of dxdr from calculate_loss into normalize function
- modified the calculation of dxdr in calculate_loss and evaluate functions
@qzhu2017 qzhu2017 merged commit 41d01d8 into MaterSim:master Jan 7, 2024
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