NebResult

class emmet.core.neb.NebResult(**data)

Bases: BaseModel

Container class to store high-level NEB calculation info.

This is intended to be code-agnostic, whereas NebTaskDoc is VASP-specific.

Parameters:

• images (list[Structure | Molecule] | None)

• initial_images (list[Structure | Molecule] | None)

• image_indices (list[int] | None)

• energies (list[float] | None)

• state (TaskState | None)

• neb_method (NebMethod | None)

• forward_barrier (float | None)

• reverse_barrier (float | None)

• barrier_analysis (BarrierAnalysis | None)

• failure_reasons (list[HopFailureReason] | None)

• tags (list[str] | None)

• identifier (str | None)

• dir_name (str | None)

set_barriers()

Perform analysis on barrier if needed.

Return type:

Self

property barrier_energy_range: float | None

The maximum computed energy minus the minimum computed energy along the path.

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].