torch_sim.models.lennard_jones

Classical pairwise interatomic potential model.

This module implements the Lennard-Jones potential for molecular dynamics simulations. It provides efficient calculation of energies, forces, and stresses based on the classic 12-6 potential function. The implementation supports both full pairwise calculations and neighbor list-based optimizations.

Example:

# Create a Lennard-Jones model with default parameters
model = LennardJonesModel(device=torch.device("cuda"))

# Create a model with custom parameters
model = LennardJonesModel(
    sigma=3.405,  # Angstroms
    epsilon=0.01032,  # eV
    cutoff=10.0,  # Angstroms
    compute_stress=True,
)

# Calculate properties for a simulation state
output = model(sim_state)
energy = output["energy"]
forces = output["forces"]

Classes

LennardJonesModel

Lennard-Jones potential energy and force calculator.