atomistic.Forces

class atomistic.Forces(*args: Any, **kwargs: Any)[source]

Predicts forces and stress as response of the energy prediction w.r.t. the atom positions and strain.

Parameters:

  • calc_forces – If True, calculate atomic forces.

  • calc_stress – If True, calculate the stress tensor.

  • energy_key – Key of the energy in results.

  • force_key – Key of the forces in results.

  • stress_key – Key of the stress in results.