Nudged Elastic Band¶

NEBTransformation ¶

NEBTransformation(
    n_images: int = 5,
    interpolate_lattices: bool = False,
    pbc: bool = True,
    autosort_tol: float = 0.5,
    end_amplitude: float = 1,
)

Generates interpolated images between two endpoint structures for NEB calculations.

Initializes the NEBTransformation object.

Parameters:

Name	Type	Description	Default
`n_images`	`int`	Number of intermediate images to interpolate between the two endpoint structures. Defaults to 5.	`5`
`interpolate_lattices`	`bool`	Whether to interpolate lattices between images. Defaults to False.	`False`
`pbc`	`bool`	Whether to use periodic boundary conditions to find the shortest path between endpoints. Defaults to True.	`True`
`autosort_tol`	`float`	Distance tolerance (in Angstrom) used to automatically match sites between the initial and final structures. A value of 0.5 usually works well for NEB calculations; 0 disables sorting. Defaults to 0.5.	`0.5`
`end_amplitude`	`float`	Fractional amplitude of the endpoint of the interpolation. A value of 1 corresponds to full distortion to `final_structure`. Defaults to 1.	`1`

apply_transformation ¶

apply_transformation(
    initial_structure: Structure, final_structure: Structure
) -> list[Structure]

Generates interpolated images between the initial and final structures.

Parameters:

Name	Type	Description	Default
`initial_structure`	`Structure`	The initial (relaxed) endpoint structure.	required
`final_structure`	`Structure`	The final (relaxed) endpoint structure.	required

Returns:

Type	Description
`list[Structure]`	list[Structure]: The interpolated images, including `initial_structure` and `final_structure` as the first and last elements, respectively.