Use of E_loss and F_loss

MDIL-SNU / SIMPLE-NN

SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)

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Use of E_loss and F_loss #89

Closed vsumaria closed 4 years ago

vsumaria commented 4 years ago

Can you help me understand what E_loss and F_loss mean in the code? I tried to go though the documentation but could not find what exactly the function of these two parameters in the yaml file.

Nanco-L commented 4 years ago

You can find the definition of E_ and F_loss in our paper (https://www.sciencedirect.com/science/article/pii/S0010465519301298) Briefly, E loss is MSE of predicted total energy and DFT total energy and F loss is MSE of predicted atomic force and DFT atomic force.