selectNEBByBarrier¶
- selectNEBByBarrier(nebs, forward_barrier=True, validate=True)¶
Out of a given list of NEBs this function will find and return the one with the smallest barrier.
- Parameters:
nebs (sequence of
NudgedElasticBand) – The nudged elastic band configurations to select from.forward_barrier (bool) – True if the forward barrier is to be calculated from the first image and transition state. False for the reverse barrier using the last image. Default: True.
validate (bool) – If the list of NEBs should be validated to have a transition state before selection.
- Returns:
The NEB with the lowest barrier.
- Return type:
Notes¶
The selectNEBByBarrier utility method can be used to select the NudgedElasticBand
that has the lowest barrier from a sequence of NEBs. The option forward_barrier controls
whether the barrier of forward reaction or the reverse reaction is considered. Validation of the
NEBs can also be performed before selection. The returned NudgedElasticBand is the one
that has the lowest barrier.