feat: add ring planarity benchmark

[lwalew]

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Summary

Migrates the ring planarity benchmark from the MLIP Audit suite. For each of a set of small organic molecules with aromatic rings, an NVT molecular dynamics simulation is run at 300 K starting from a QM-optimised reference geometry (selected from QM9), and the deviation of the ring atoms from their best-fit plane is measured over the trajectory. Aromatic rings are planar, so a lower average deviation is better. The mean planarity deviation per model is reported in the metrics table, and the distribution of sampled deviations is shown as a histogram.

This is the first MLIP Audit migration to include the shared mlipaudit wiring (the mlipaudit optional extra and git source in pyproject.toml, the mlip_audit framework badge, and ml_peg/calcs/utils/mlipaudit.py), which overlaps with the bond length distribution PR (#666) and Leon's PRs (#660, #644); whichever lands first introduces this wiring and the others can drop it.

Linked issue

Resolves #680

Progress

• Calculations
• Analysis
• Application
• Documentation

The benchmark input data still needs to be uploaded to the ML-PEG S3 bucket at inputs/molecular_dynamics/ring_planarity/ring_planarity.zip (layout ring_planarity/ring_planarity_data.json) before it can run end-to-end.

Testing

Not yet run end-to-end. Style checks (pre-commit) pass locally.

New decorators/callbacks

None required.

[joehart2001]

gpu estimate?

[joehart2001]

Thanks for the pr! same as #658 could you send the data + have a look at the element filtering?

docs: https://ddmms.github.io/ml-peg/developer_guide/filter.html