Adding a workflow to address the NEB calculation.

[u-gajera]

This Paper below presents a computational data aimed at streamlining the analysis of DFT NEB (Nudged Elastic Band) calculations for batteries, focusing on spinel compounds. The dataset comprises 142 distinct D0 spinel compounds, each with multiple entries, resulting in a total of 1136 entries. Manual grouping of these entries can be laborious and prone to errors..

@ndaelman-hu Automating the detection and grouping of different point entries for each unique compound is essential for efficient analysis and interpretation of the results specifically for the battery apps that we are planning to implement.

https://dx.doi.org/10.17172/NOMAD/2021.11.18-1