MorseModel

class torch_sim.models.morse.MorseModel(sigma=1.0, epsilon=5.0, alpha=5.0, device=None, dtype=torch.float64, *, compute_forces=True, compute_stress=False, per_atom_energies=False, per_atom_stresses=False, neighbor_list_fn=torchsim_nl, cutoff=None, retain_graph=False)

Bases: PairPotentialModel

Morse pair potential model.

Convenience subclass that fixes the pair function to morse_pair() so the caller only needs to supply sigma, epsilon, and alpha.

Example:

model = MorseModel(
    sigma=2.55,
    epsilon=0.436,
    alpha=1.359,
    cutoff=6.0,
    compute_forces=True,
)
results = model(sim_state)

Parameters:

• sigma (float)

• epsilon (float)

• alpha (float)

• device (device | None)

• dtype (dtype)

• compute_forces (bool)

• compute_stress (bool)

• per_atom_energies (bool)

• per_atom_stresses (bool)

• neighbor_list_fn (Callable)

• cutoff (float | None)

• retain_graph (bool)