Setup solid-state electrolytes benchmark#394
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ThiagoReschutzegger wants to merge 15 commits intoddmms:mainfrom
Open
Setup solid-state electrolytes benchmark#394ThiagoReschutzegger wants to merge 15 commits intoddmms:mainfrom
ThiagoReschutzegger wants to merge 15 commits intoddmms:mainfrom
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ElliottKasoar
added
the
new benchmark
joehart2001
reviewed
Mar 13, 2026
joehart2001
reviewed
Mar 13, 2026
joehart2001
reviewed
Mar 13, 2026
Co-authored-by: Joseph Hart <[email protected]>
Collaborator
|
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 |
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Pre-review checklist for PR author
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
Testing
I tested the benchmark on MACE-MP-0 and MACE-MP-0B3.
New decorators/callbacks
No new callbacks are required.