Prediction

class mlip.typing.prediction.Prediction(energy: float | ndarray | None = None, forces: ndarray | None = None, stress: ndarray | None = None, stress_cell: ndarray | None = None, stress_forces: ndarray | None = None, pressure: ndarray | None = None)

Holds data that is a prediction of an MLIP force field model.

As default, everything is None, such that this class can be initialized with any property missing. Units will always be eV for energies and Angstrom for length.

energy

The energy or energies (if multiple graphs in a batch). Can be just a single float or array of shape (n_graphs,).

Type:

float | numpy.ndarray | None

forces

The forces. Will be of shape (n_nodes, 3).

Type:

numpy.ndarray | None

stress

The stress tensor. Will be of shape (n_graphs, 3, 3).

Type:

numpy.ndarray | None

stress_cell

The cell stress. Will be of shape (n_graphs, 3, 3).

Type:

numpy.ndarray | None

stress_forces

The forces stress. Will be of shape (n_graphs, 3, 3).

Type:

numpy.ndarray | None

pressure

The pressure. Will be of shape (n_graphs,).

Type:

numpy.ndarray | None