state_to_atomic_graph¶

torch_sim.models.graphpes.state_to_atomic_graph(state, cutoff)[source]¶

Convert a SimState object into an AtomicGraph object.

Parameters:

state (SimState) – SimState object containing atomic positions, cell, and atomic numbers
cutoff (Tensor) – Cutoff radius for the neighbor list

Returns:

AtomicGraph object representing the batched structures

Return type:

AtomicGraph