OptimState

class torch_sim.optimizers.state.OptimState(positions, masses, cell, pbc, atomic_numbers, system_idx, *, forces, energy, stress)

Bases: SimState

Unified state class for optimization algorithms.

This class extends SimState to store and track the evolution of system state during optimization. It maintains the energies, forces, and optional cell optimization state needed for structure relaxation.

Parameters:

• positions (Tensor)

• masses (Tensor)

• cell (Tensor)

• pbc (bool)

• atomic_numbers (Tensor)

• system_idx (Tensor)

• forces (Tensor)

• energy (Tensor)

• stress (Tensor)