force_evaluation
Composable force evaluation independent of integration policy.
import mlx_atomistic.force_evaluation
Classes
Section titled “Classes”ForceTerm
Section titled “ForceTerm”class ForceTerm(Protocol)Protocol for composable force terms.
Methods
energy_forces
Section titled “energy_forces”def energy_forces(positions: mx.array, cell: Cell | None = None, pairs: object | None = None) -> tuple[mx.array, mx.array]Return potential energy and forces.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
positions | mx.array | Particle coordinates, shape (n_particles, 3). | |
cell | Cell | None | None | Optional periodic cell for minimum-image distances. Defaults to None. |
pairs | object | None | None | Optional precomputed neighbor/pair structure. Defaults to None. |
Returns
tuple[mx.array, mx.array]— An(energy, forces)tuple: scalar potential energy and forces of shape(n_particles, 3).