filter_neb.py

This module filters NEB job directories to identify valid chemical reactions based on energy differences and transition state verification.

Method	Description
is_valid_rxn	Check if the reaction is valid based on energy.
is_transition_state	Ensures the transition state has exactly one significant imaginary frequency.

is_valid_rxn

Reactions with energy differences below 5 kcal/mol or insufficient activation energy are excluded.

is_transition_state

The module counts significant imaginary frequencies to confirm valid transition states.