metatomic-ase
ASE integration for metatomic models.
This package allows you to use metatomic models as ASE
Calculator, integrating with any workflow based on ASE.
Installation
pip install metatomic-ase
Usage
import ase.io
from metatomic_ase import MetatomicCalculator
# load atoms
atoms = ase.io.read("...")
# create a calculator from a saved .pt model
atoms.calc = MetatomicCalculator("model.pt", device="cuda")
# from here, all the normal ASE functionality is available
print(atoms.get_forces())
print(atoms.get_potential_energies())
For full documentation, see the ASE engine page in metatomic documentation.
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