How are forces from the Arrow-NN evaluated?

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How are forces from the Arrow-NN evaluated? #3

Open JSLJ23 opened 1 week ago

JSLJ23 commented 1 week ago

I was referring to figure 2 from the Arrow-NN study and it seems that the output of the model is just the energy term. May I know how are the forces from the Arrow-NN evaluated to propagate the system through forward in time?

mikhaild-freecurvelab commented 1 week ago

You may actually see this information from SI of this paper:

Additional NN-forces on atoms are calculated as the products of the derivatives of the NN-correction with respect to descriptors and the spatial gradients of these descriptors (with the appropriate sign).