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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 29 30 31 32 33 | import argparse
from ase.build import bulk
from onescience.models.mattersim import predict_structures
def main() -> None:
parser = argparse.ArgumentParser(description="MatterSim batch inference")
parser.add_argument("--checkpoint")
parser.add_argument("--device", choices=("cpu", "cuda"), default="cuda")
parser.add_argument("--batch-size", type=int, default=16)
args = parser.parse_args()
structures = [bulk("Si", "diamond", a=a) for a in (5.40, 5.43, 5.46)]
result = predict_structures(
structures,
checkpoint=args.checkpoint,
device=args.device,
batch_size=args.batch_size,
)
for index, (energy, forces) in enumerate(
zip(result["energies"], result["forces"], strict=True)
):
print(
f"Structure {index}: energy={energy:.6f} eV, "
f"max_force={abs(forces).max():.6e} eV/angstrom"
)
if __name__ == "__main__":
main()
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