Adding cleavage benchmarks

[vue1999]

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Summary

Adding a benchmark to evaluate the accuracy of predicting cleavage energies of crystalline surfaces.

Linked issue

Resolves #403

Progress

• Calculations
• Analysis
• Application
• Documentation

Testing

MACE omat, ORB v3

New decorators/callbacks

no

[joehart2001]

it would be good to give a rough indication of time e.g. hours on gpu and minutes on gpu?

[vue1999]

Yes sorry, on GPU it's roughly 5–20 mins, and a few hours on CPUs.

[joehart2001]

Hey @vue1999, thanks for the PR and its looking super good. A few things:

• ive made some code suggestions to the calc script so we save files in the generalised format. I know there are 30,000 files... but what do you think @ElliottKasoar?
• ive made some knock on suggestions to the analysis based on these calc changes
• ive also made suggestions which implement the density scatter plot + structure visualisation, as theres a lot of structures
• We are also going to in the future add the ability to swithc betwen types of errors e.g. mae and rmse, so ive suggested we just keep mae for now unless you're against this?

Let me know if you've got any ideas or are unsure about any of my suggestions, thanks!

[vue1999]

Thanks for the review @joehart2001! Happy to accept all suggestions and fine to keep just MAE for now.