The calc.results["energy"] property from the M3GNetCalculator should be a float but is a numpy array of length 1. This behavior is not observed in CHGNet, for what it's worth.
Code snippet
import matgl
from matgl.ext.ase import M3GNetCalculator
from ase.build import bulk
atoms = bulk("Cu")
potential = matgl.load_model("M3GNet-MP-2021.2.8-DIRECT-PES")
atoms.calc = M3GNetCalculator(potential)
e = atoms.get_potential_energy() # or atoms.calc.results["energy"]
print(e)
You can compare this with:
from ase.build import bulk
from ase.calculators.emt import EMT
atoms = bulk("Cu")
atoms.calc = EMT()
e = atoms.get_potential_energy()
print(e)
Log output
The output is:
array(-32.750034, dtype=float32)
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0.0.3
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The
calc.results["energy"]property from theM3GNetCalculatorshould be a float but is a numpy array of length 1. This behavior is not observed in CHGNet, for what it's worth.Code snippet
You can compare this with:
Log output
Code of Conduct