chem-neb-barrier

To calculate activation energy barriers, build a Nudged Elastic Band path between start and end structures, then optimize intermediate images using an MLIP calculator like MACE, FairChem, or MatGL to compute forces and energies.

Yes, the NEB method supports both periodic solid-state materials diffusion and non-periodic molecular transition-state barrier estimation by auto-detecting boundary conditions and exporting CIF or XYZ files accordingly.

Automate transition state search by providing initial and final structures to a script that automatically handles MLIP loading, periodicity detection, interpolation, and climbing-image optimization to output barrier plots and JSON summaries.

ASE NEBTools support configurable interpolation methods including linear and idpp to generate initial reaction pathways, alongside a climbing-image option to accurately locate the transition state saddle point.

Start and end structures can be provided as files like CIF for periodic crystalline materials or XYZ for non-periodic molecules, which the system reads to build and optimize the intermediate migration pathway.

An MLIP model is required to compute forces and energies along the Nudged Elastic Band path, producing outputs that include a barrier plot, trajectory, optimized path structures, and a JSON summary with the barrier energy.