torch_sim.state

The core state representation.

The main SimState class represents atomistic systems with support for batched operations and conversion to/from various atomistic formats.

Functions

concatenate_states	Concatenate a list of SimStates into a single SimState.
infer_property_scope	Infer whether a property is global, per-atom, or per-batch.
initialize_state	Initialize state tensors from a atomistic system representation.
state_to_device	Convert the SimState to a new device and dtype.

Classes

DeformGradMixin	Mixin for states that support deformation gradients.
SimState	State representation for atomistic systems with batched operations support.
TYPE_CHECKING	bool(x) -> bool