BarrierAnalysis

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

Bases: BaseModel

Define analysis schema for barrier calculations.

Parameters:

  • energies (list[float])

  • frame_index (list[float] | None)

  • cubic_spline_pars (list[list[float]] | None)

  • ts_frame_index (float | None)

  • ts_energy (float | None)

  • ts_in_frames (bool | None)

  • forward_barrier (float | None)

  • reverse_barrier (float | None)

classmethod from_energies(energies, frame_index=None, spline_kwargs=None, frame_match_tol=1.0e-6)

Define basic NEB analysis tools.

Return type:

Self

Parameters:

  • energies (Sequence[float])

  • frame_index (Sequence[float] | NDArray | None)

  • spline_kwargs (dict[str, Any] | None)

  • frame_match_tol (float)

Parameters

energiesSequence of float

The energies sorted by increasing frame index. Must include endpoints.

frame_indexSequence of float or None (default)

If None, defaults to a linear interpolation between 0 and 1 for each energy in energies. If not None, specifies the indices of succcessful images.

spline_kwargsdict or None

The kwargs to pass to the spline fit. Defaults to clamping the derivative to zero at the endpoints, consistent with the assumption that they represent minima along the potential energy surface.

frame_match_tolfloat = 1.e-6

The tolerance for matching the transition state frame index to the input frame indices.

model_config: ClassVar[ConfigDict] = {}

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