Setup solid-state electrolytes benchmark

[ThiagoReschutzegger]

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Summary

This pull request introduces initial support for benchmarking solid-state electrolytes (SSEs) within the project. It adds documentation, configuration, metrics, calculation scripts, and an app interface for the new benchmark, called SSE-MD.

Implemented the main calculation script for the SSE-MD RDF benchmark, including test generation, MD simulation setup, and trajectory processing for multiple ML models. Added a metrics definition file for SSE-MD, specifying the score metric and its properties.

Linked issue

Resolves #393

Progress

• Calculations
• Analysis
• Application
• Documentation

Testing

I tested the benchmark on MACE-MP-0 and MACE-MP-0B3.

New decorators/callbacks

No new callbacks are required.

[joehart2001]

Just putting this here do i don't forget and to tag @ElliottKasoar: as the PNAS rdf metric is becoming a common metric to use, we will add a generalised version you'll be able to call. i'll tag you when thats been implemented

[joehart2001]

Hey, would you be able to take a look at an approach done in the liquid densities MD benchmark (this was just added recently) which uses a conftest so then we can run with e.g. array jobs. i think this would be a good appraoch and also consistent with the other benchamrks.

https://github.com/ddmms/ml-peg/blob/main/ml_peg/calcs/molecular_dynamics/liquid_densities/calc_liquid_densities.py

https://github.com/ddmms/ml-peg/blob/main/ml_peg/calcs/molecular_dynamics/liquid_densities/conftest.py

[ThiagoReschutzegger]

Thanks for pointing that out! Just updated the code according to the example above. However, I could not test if parallelization across GPUs works locally. Let me know if further adjustments are needed.

[joehart2001]

Great! I’ll try to test this soon, probably after @ElliottKasoar has also had a look over the PR. Thanks!