Deep potential can be set up as a calculator with ASE to obtain potential energies and forces.
from ase import Atoms
from deepmd.calculator import DP
water = Atoms(
"H2O",
positions=[(0.7601, 1.9270, 1), (1.9575, 1, 1), (1.0, 1.0, 1.0)],
cell=[100, 100, 100],
calculator=DP(model="frozen_model.pb"),
)
print(water.get_potential_energy())
print(water.get_forces())Optimization is also available:
from ase.optimize import BFGS
dyn = BFGS(water)
dyn.run(fmax=1e-6)
print(water.get_positions())