This project implements a Grimme D3 Calculator for ASE.
Usage:
from ased3 import D3
calc = D3(
xc='PBE', # Which exchange-correlation functional to use
bj=True, # Whether to use Becke-Johnson damping, instead of zero-damping
threebody=True, # Whether to include the Axilrod-Teller-Muto three-body terms
calculator=dft, # A DFT calculator instance, e.g. VASP or GPAW. Optional.
)
my_molecule.set_calculator(calc)
energy = my_molecule.get_potential_energy()
forces = my_molecule.get_forces()
stress = my_molecule.get_stress()