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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 28 | import argparse
from ase.build import bulk
from onescience.utils.mattersim import molecular_dynamics
parser = argparse.ArgumentParser(description="MatterSim molecular dynamics")
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()
atoms = bulk("Si", "diamond", a=5.43).repeat((2, 2, 2))
dynamics = molecular_dynamics(
atoms,
checkpoint=args.checkpoint,
ensemble="nvt_berendsen",
temperature=300,
timestep=1.0,
logfile="-",
device=args.device,
)
dynamics.run(10)
|