lennard_jones_pair¶

torch_sim.models.lennard_jones.lennard_jones_pair(dr, zi, zj, sigma=1.0, epsilon=1.0)[source]¶

Lennard-Jones 12-6 pair energy.

V(r) = 4ε[(σ/r)¹² - (σ/r)⁶]

Parameters:

dr (Tensor) – Pairwise distances, shape [n_pairs].
zi (Tensor) – Atomic numbers of first atoms (unused, for interface compatibility).
zj (Tensor) – Atomic numbers of second atoms (unused, for interface compatibility).
sigma (Tensor | float) – Length scale. Defaults to 1.0.
epsilon (Tensor | float) – Energy scale. Defaults to 1.0.

Returns:

Pair energies, shape [n_pairs].

Return type:

Tensor