soft_sphere_pair

torch_sim.models.soft_sphere.soft_sphere_pair(dr, zi, zj, sigma=1.0, epsilon=1.0, alpha=2.0)

Soft-sphere repulsive pair energy (zero beyond sigma).

V(r) = ε/α * (1 - r/σ)^α for r < σ, else 0

Parameters:

• dr (Tensor) – Pairwise distances, shape [n_pairs].

• zi (Tensor) – Atomic numbers of first atoms (unused).

• zj (Tensor) – Atomic numbers of second atoms (unused).

• sigma (Tensor | float) – Interaction diameter / cutoff. Defaults to 1.0.

• epsilon (Tensor | float) – Energy scale. Defaults to 1.0.

• alpha (Tensor | float) – Repulsion exponent. Defaults to 2.0.

Returns:

Pair energies, shape [n_pairs].

Return type:

Tensor