torch-dftd

import torch import ase.build from torch_dftd.torch_dftd3_calculator import TorchDFTD3Calculator # Create an ASE Atoms object for methanol atoms = ase.build.molecule("CH3OH") # Determine device for computation device = "cuda:0" if torch.cuda.is_available() else "cpu" print(f"Using device: {device}") # Initialize the DFTD3 calculator with the atoms object and device # Common damping functions are 'zero', 'bj', 's6' calc = TorchDFTD3Calculator(atoms=atoms, device=device, damping="bj") # Attach the calculator to the atoms object atoms.set_calculator(calc) # Get potential energy and forces energy = atoms.get_potential_energy() forces = atoms.get_forces() print(f"Total DFT-D3 energy: {energy:.4f} eV") print(f"Forces (first atom): {forces[0]}")