Nudged Elastic Band - NEB

The nudged elastic band (NEB) method is used to obtain saddle points as well as minimum energy paths between known initial and final states. Intermediate images are introduced (by interpolation), for which local energy minima are calculated under the constraint of equal spacing between neighboring images (except for the climbing image modification). For a detailed description of all the features provided by ASE’s NEB class please consult the corresponding documentation (NEB class).

The umbrella inversion of a simple NH3 (ammonia) molecule serves as a prominent example for NEB energy barrier calculations.