Energy response

[viktorsvahn]

Pre-review checklist for PR author

• I've confirmed the contribution guidelines.

Summary

Energy response of linear organic molecules of varying chain length to an external electrical field.

Linked issue

#433

Progress

• Calculations
• Analysis
• Application
• Documentation

Testing

mace-mp-0b3
mace-polar-1-s

New decorators/callbacks

N/A

[joehart2001]

Hi @viktorsvahn thanks for the PR, looking really nice so far!

a few initial points:

• would it be worth adding dispersion corrections for models trained on non-dispersion corrected functionals? we do this in other benchmarks when relevent e.g. the reference data contains dispersion corrections. see here
• i know htis is a shorter benchmark but it would be good to have a tqdm progress bar
• do we need both the analysis scripts?
• i see what youve done with the metrics.yml, but i think we should write it out in full for consistency
• is app_scaling_pol.py used?
• would you be able to restore docs/source/tutorials/python/adding_benchmark.ipynb and models.yml? this will fix the conflicts + we won't need these edits in the production code
• rebase for latest changes which may effect some imports

[ElliottKasoar]

Hi @viktorsvahn, just wanted to check in and see if there's anything we can do to help?

In addition to the above comments, please can you take a look at our new filtering guidelines: https://ddmms.github.io/ml-peg/developer_guide/filter.html

The principles are relatively simple, but you do have to be a little careful, so again, if anything is unclear, please do ask!

(You'll need to rebase to test this)

[viktorsvahn]

Sorry for taking so long. I am currently on it and I will look at the new guidelines as well!