atomistic.ZBLRepulsionEnergy

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

Computes a Ziegler-Biersack-Littmark style repulsion energy

Parameters:

  • energy_unit (str/float) – Energy unit.

  • position_unit (str/float) – Unit used for distances.

  • output_key (str) – Key to which results will be stored

  • trainable (bool) – If set to true, ZBL parameters will be optimized during training (default=True)

  • cutoff_fn (Callable) – Apply a cutoff function to the interatomic distances.

References: .. [#Cutoff] Ebert, D. S.; Musgrave, F. K.; Peachey, D.; Perlin, K.; Worley, S.

Texturing & Modeling: A Procedural Approach; Morgan Kaufmann, 2003