File size: 674 Bytes
24d7cbe | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 | import argparse
from ase.build import bulk
from onescience.utils.mattersim import relax
parser = argparse.ArgumentParser(description="MatterSim structure relaxation")
parser.add_argument(
"--checkpoint",
default="../weight/mattersim-v1.0.0-1M.pth",
help="Path to MatterSim checkpoint",
)
parser.add_argument("--device", choices=("cpu", "cuda"), default="cuda")
args = parser.parse_args()
converged, atoms = relax(
bulk("Si", "diamond", a=5.43),
checkpoint=args.checkpoint,
filter="FrechetCellFilter",
fmax=0.01,
steps=20,
device=args.device,
)
print(f"Converged: {converged}")
print(f"Energy: {atoms.get_potential_energy():.6f} eV")
|