metatomic-torchsim 0.1.2

TorchSim integration for metatomic models

metatomic-torchsim

TorchSim integration for metatomic models.

This package allows you to wrap metatomic models as TorchSim ModelInterface instances, enabling their use in TorchSim molecular dynamics and other simulation workflows.

Installation

pip install metatomic-torchsim

Usage

from metatomic_torchsim import MetatomicModel

# From a saved .pt model
model = MetatomicModel("model.pt", device="cuda")

# Use with TorchSim
output = model(sim_state)
energy = output["energy"]
forces = output["forces"]
stress = output["stress"]

For full documentation, see the torch-sim engine page in metatomic documentation.