state_to_structures

torch_sim.io.state_to_structures(state)

Convert a SimState to a list of Pymatgen Structure objects.

Parameters:

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

Returns:

Pymatgen Structure objects, one per batch

Return type:

list[Structure]

Raises:

ImportError – If Pymatgen is not installed

Notes

• Output positions and cell will be in Å

• Assumes periodic boundary conditions