TorchSim Calculator Tutorial

This tutorial demonstrates how to use a TACE model as a calculator within TorchSim.

TorchSim documentation: torchsim

For detailed usage and scripts (e.g., batchOPT, batchMD, and other scripts), see xvzemin/tace

from tace.interface.torchsim import TACETorchSimCalc

# === Input ===
dtype = 'float32'
device = 'cuda' if torch.cuda.is_available() else 'cpu'
model = "../TACE-v1-OMat24-L.pt" # Your Model
fidelity_idx = 0  # first fidelity
model = TACETorchSimCalc(
    model,
    fidelity_idx=fidelity_idx,
    device=device,
    dtype=dtype,
    compute_forces=True,
    compute_stress=True,
)