IonicStep

pydantic model atomate2.forcefields.schemas.IonicStep

Document defining the information at each ionic step.

field energy: float = None

The free energy.

field forces: list[list[float]] | None = None

The forces on each atom.

field stress: Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]] | None = None

The stress on the lattice.

field structure: Structure | None = None

The structure at this step.