Issue in ML NEB Run (cattsunami)

[K-Manan]

Working on CO dissociation with higher coverage on Cu111 catalyst surface, fmax in the NEB calculation (as attached) converges in a single step which seems highly unlikely. What could be the causation for this? Please suggest which part of the script maybe causing this issue and how to rectify it.

Output:

Script: neb_frame_set.txt

[github-actions]

This issue has been marked as stale because it has been open for 30 days with no activity.

[zulissimeta]

Hi @K-Manan - with some of the older models, you need to set the tags on the system so it knows which atoms are surface atoms (free), adsorbate atoms (free) or subsurface atoms (fixed, energies/forces not fitted, sometimes not used); these choices were made to help with model training early on in the project. The newer models like the EquiformerV2 checkpoints no longer require this and are much easier to use. As a starting point I would try the EquiformerV2-31M-S2EF-OC20-All+MD checkpoint.

Here's a guide on how to use the models for NEBs: https://fair-chem.github.io/tutorials/fairchem_models_for_nebs.html

Let me know if that doesn't fix the problem for you!