Potentials Overview¶
a2c_ase includes built-in implementations of classical interatomic potentials that can be used for testing, development, and certain production workflows.
Available Potentials¶
Soft Sphere¶
A simple repulsive potential useful for initial packing optimization
Multi-Species Lennard-Jones¶
Lennard-Jones potential with support for binary and multi-component systems.
Using External Calculators¶
MACE¶
from mace.calculators.foundations_models import mace_mp
calculator = mace_mp(
model="medium",
device="cuda",
dtype="float32"
)