This repository has the scripts to run solid-state structure optimizations, transition state search with NEB and NEB-CI algorithms.
To be able to use Finetuna and run ads_finetuna.py, please refer to https://github.com/ulissigroup/finetuna/tree/main for installation To be able to use run_sella.py, refer to https://github.com/zadorlab/sella/wiki for installation The rest of the scripts can be ran in any conda environment including ASE.