state_to_atoms

torch_sim.io.state_to_atoms(state)

Convert a SimState to a list of ASE Atoms objects.

Parameters:

state (SimState) – Batched state containing positions, cell, and atomic numbers

Returns:

ASE Atoms objects, one per batch

Return type:

list[Atoms]

Raises:

ImportError – If ASE is not installed

Notes

• Output positions and cell will be in Å

• Output masses will be in amu