morse_pair¶
- torch_sim.models.morse.morse_pair(dr, zi, zj, sigma=1.0, epsilon=5.0, alpha=5.0)[source]¶
Morse pair energy.
V(r) = ε(1 - exp(-α(r - σ)))² - ε
- 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) – Equilibrium bond distance. Defaults to 1.0.
epsilon (Tensor | float) – Well depth / dissociation energy. Defaults to 5.0.
- Returns:
Pair energies, shape [n_pairs].
- Return type: