# Convert the MACE model to QATK format
convertMACEModelToQATKFormat('mace_model.model')


# Load the interatomic potential into a TremoloXCalculator that can be
# attached to and used with QATK configurations...
model_path = 'mace_model.qatkpt'

potentialSet = TremoloXPotentialSet(name='my_mace_potential')
potential = TorchXPotential(
    dtype='float64',
    device='cuda',
    file=model_path,
)
for symbol in potential.get_symbols(model_path):
    potentialSet.addParticleType(ParticleType(symbol))
potentialSet.addPotential(potential)

calculator = TremoloXCalculator(parameters=potentialSet)

# Define configuration and attach the calculator
# configuration = ...
# configuration.setCalculator(calculator)
# ...