NEB surface reaction

[jungsdao]

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Summary

Add NEB benchmark for three surface reactions from OC20NEB dataset comparing barrier height errors.

Linked issue

Resolves #293

Progress

• Calculations
• Analysis
• Application
• Documentation

Testing

Test on GPU with

• mace-mp-0a
• mace-mp-0b3
• mace-mpa-0
• mace-omat-0
• mace-matpes-r2scan
• orb-v3-consv-inf-omat
• pet-mad

New decorators/callbacks

None

[jungsdao]

PET-MAD seems to fail sometimes. It failed in one run but if I run it again with the same setting it runs without problem.

[ElliottKasoar]

Thanks for this, @jungsdao!

Apologies for the slow review.

I'd be inclined to rename the test something slightly more specific e.g. OC20NEB, since this name can't clash with any other test.

I'd also like to explore replacing a lot of the calculation with janus-core's NEB calculation, as it's a lot of duplication, and I think the only thing missing is a way of checking convergence/continuing, both of which should be minor additions.

[ElliottKasoar]

Could you please send these as a zip file ([benchmark_name].zip) to me and/or @joehart2001 so we can upload them to the S3 bucket, and then update your calculation to download them?

[jungsdao]

Actually from the last drop-in meeting, there was discussion that we can modify this benchmark similar to bulk-crystal Phonon. So I can add more reactions from OC20NEB and make a scatter plot. (I'm not sure yet how many reactions are feasible yet.)

I'll try to incorporate janus interface as well.

[ElliottKasoar]

Actually from the last drop-in meeting, there was discussion that we can modify this benchmark similar to bulk-crystal Phonon. So I can add more reactions from OC20NEB and make a scatter plot. (I'm not sure yet how many reactions are feasible yet.)

I'll try to incorporate janus interface as well.

Great! Please let us know if there any issues.

I've recently proposed some changes to janus-core somewhat inspired by your use-case here: stfc/janus-core#685, which I hope could prove useful.

Also just to note you may need to rebase/merge the latest main, as there is a conflict due to us merging a different NEB PR.

[ElliottKasoar]

This should be written already by NEB?

[jungsdao]

Hi, thanks for comments. As you might notice, it's still not complete but I'll keep working.
The reason it's writing again this is because when I use method="eb", I realized that the fmax printed from NEBtool is different from the log. In NEBtool it initiates new NEB instance with method="aseneb" as default but it gives different fmax compared to method="eb" that I used here. From the "minimal" examples that I tried so far, method="eb" seemed to converge better than the other method like method="improvedtangent" which led to failure to converge within current max steps.