NEBResult

class NEBResult(path, energies, path_distances, all_paths, program_type)

Bases: object

Result of a NEB relaxation.

Contains the final relaxed chain (path, shape (n_pivots, n_params) including fixed endpoints), objective values at each pivot (energies), normalized cumulative distances (path_distances, [0, 1]), a history of all chains across iterations (all_paths), and the program class name (program_type).

Attributes Summary

all_paths
energies
path
path_distances
program_type

Methods Summary

plot(*[, ax, show])

Plot the energy profile along the relaxed path.

Attributes Documentation

all_paths: list[ndarray[tuple[Any, ...], dtype[float64]]]

energies: ndarray[tuple[Any, ...], dtype[float64]]

path: ndarray[tuple[Any, ...], dtype[float64]]

path_distances: ndarray[tuple[Any, ...], dtype[float64]]

program_type: str

Methods Documentation

plot(*, ax=None, show=False, **plot_kwargs)

Plot the energy profile along the relaxed path.

Parameters:

• ax – Optional matplotlib axes.

• show (bool) – Whether to call matplotlib.pyplot.show().

• **plot_kwargs – Forwarded to ax.plot.

Returns:

(fig, ax) for the rendered plot.

Return type:

tuple