diff --git a/README.md b/README.md index 2567e359..064128fd 100644 --- a/README.md +++ b/README.md @@ -186,8 +186,8 @@ from mace.calculators import mace_mp from ase import build atoms = build.molecule('H2O') -calc = mace_mp(model="medium", device='cuda') -atoms.set_calculator(calc) +calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cuda') +atoms.calc = calc print(atoms.get_potential_energy()) ``` @@ -204,7 +204,7 @@ from ase import build atoms = build.molecule('H2O') calc = mace_off(model="medium", device='cuda') -atoms.set_calculator(calc) +atoms.calc = calc print(atoms.get_potential_energy()) ```