from ase import Atoms # Create an atoms object for a methane molecule methane = Atoms('CH4', positions=[[0, 0, 0], [0.6, 0.6, 0.6], [0.6, -0.6, -0.6], [-0.6, 0.6, -0.6], [-0.6, -0.6, 0.6]])
from ase.calculators.emt import EMT # Create an atoms object for a methane molecule methane = Atoms('CH4', positions=[[0, 0, 0], [0.6, 0.6, 0.6], [0.6, -0.6, -0.6], [-0.6, 0.6, -0.6], [-0.6, -0.6, 0.6]]) # Set up a calculator using the EMT (Empirical Molecular Theory) method calc = EMT() # Set the atoms object's calculator to the EMT calculator methane.set_calculator(calc) # Calculate the energy of the atoms object energy = methane.get_potential_energy()Package/Library: ASE (Atomic Simulation Environment)