kups.potential ¶

Potential energy implementations for molecular simulations.

This package provides energy functions for various interaction types in molecular systems. All potentials implement the Potential protocol and can be composed using sum_potentials.

Submodules¶

• classical: Classical force fields (Lennard-Jones, Coulomb, Ewald, harmonic bonds/angles)
• mliap: Machine learning interatomic potentials (MACE)
• common: Shared utilities for graph construction and energy computation

Usage Pattern¶

from kups.core.potential import sum_potentials
from kups.potential.classical import make_lennard_jones_potential, make_ewald_potential
from kups.potential.mliap.interface import make_mliap_potential

# Compose multiple potentials
total_potential = sum_potentials(
    make_lennard_jones_potential(...),
    make_ewald_potential(...),
    make_mliap_potential(...)
)

# Evaluate energy
result = total_potential(state)
energy = result.data.total_energies
forces = result.data.gradients.positions

See submodule documentation for specific potential implementations.