Application (structural optimization)

from ase.optimize import BFGS
from ase.io import read
from ase import Atoms
from agat.app import AgatCalculator

model_save_dir = 'agat_model'
graph_build_scheme_dir = 'dataset'

atoms = read('POSCAR')
calculator=AgatCalculator(model_save_dir,
                          graph_build_scheme_dir)
atoms = Atoms(atoms, calculator=calculator)
dyn = BFGS(atoms, trajectory='test.traj')
dyn.run(fmax=0.05, steps=200)

Navigate to ase.optimize.BFGS for more details.

Note: You need to prepare the well-trained model, copy graph_build_scheme.json file, and structure file, i.e. POSCAR.