Would it be more accurate to use the energy of each atom to calculate the force than to use the average of the total energy to calculate the force?

[yyyien]

Hello!
Is it enough to calculate the force by using the average of the total enengy?

[njzjz]

I don't quite understand your meaning. The force is the negative gradients of the total energy:

$$ \mathbf F = - \nabla E $$

i.e.

$$ \mathbf F_{ik} = -\frac{\partial{E}}{\partial \mathbf x_{ik}} \\ =- \sum_j \frac{\partial{E_j}}{\partial\mathbf x_{ik}} $$

[yyyien]

Does the energy output by deepmd-kit represent the energy of the whole system or the energy of individual atoms?

[njzjz]

The output energy is the system energy.

[yyyien]

I get it.Thank you!