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neural_potential_energy

oxiphysics_gpu::neural_compute::functions

Function neural_potential_energy 

Source 
pub fn neural_potential_energy(
    network: &NeuralNetwork,
    positions: &[[f64; 3]],
) -> f64
Expand description

Compute a scalar potential energy by summing the first network output over all atoms.

Suitable for networks that map a position to a scalar energy contribution.