SoftSphereMultiModel

class torch_sim.models.soft_sphere.SoftSphereMultiModel(atomic_numbers, sigma_matrix=None, epsilon_matrix=None, alpha_matrix=None, device=None, dtype=torch.float64, *, pbc=True, compute_forces=True, compute_stress=False, per_atom_energies=False, per_atom_stresses=False, use_neighbor_list=True, neighbor_list_fn=torchsim_nl, cutoff=None, retain_graph=False)[source]

Bases: PairPotentialModel

Multi-species soft-sphere potential model.

Uses MultiSoftSpherePairFn internally to look up per-species-pair parameters from matrices.

Example:

model = SoftSphereMultiModel(
    atomic_numbers=torch.tensor([18, 36]),
    sigma_matrix=torch.tensor([[1.0, 0.8], [0.8, 0.6]]),
    epsilon_matrix=torch.tensor([[1.0, 0.5], [0.5, 2.0]]),
    compute_forces=True,
)
results = model(sim_state)
Parameters: