xnn.common.deploy.ase_calculator

ASE Calculator wrapping a trained model.

from ase.build import molecule from xnn.common.deploy import XNNCalculator atoms = molecule(“H2O”) atoms.calc = XNNCalculator(model, cutoff=5.0) atoms.get_potential_energy(); atoms.get_forces()

Requires ase (optional extra: pip install “xnn[ase]”).

Classes

XNNCalculator(model, cutoff[, device])

ASE Calculator wrapping a trained xnn model.