FireState

class torch_sim.optimizers.state.FireState(positions, masses, cell, pbc, atomic_numbers, system_idx, *, forces, energy, stress, velocities, dt, alpha, n_pos)

Bases: OptimState

State class for FIRE optimization.

Extends OptimState with FIRE-specific parameters for velocity-based optimization.

Parameters:

• positions (Tensor)

• masses (Tensor)

• cell (Tensor)

• pbc (bool)

• atomic_numbers (Tensor)

• system_idx (Tensor)

• forces (Tensor)

• energy (Tensor)

• stress (Tensor)

• velocities (Tensor)

• dt (Tensor)

• alpha (Tensor)

• n_pos (Tensor)