Setup solid-state electrolytes benchmark#394
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ThiagoReschutzegger wants to merge 12 commits intoddmms:mainfrom
Open
Setup solid-state electrolytes benchmark#394ThiagoReschutzegger wants to merge 12 commits intoddmms:mainfrom
ThiagoReschutzegger wants to merge 12 commits intoddmms:mainfrom
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| # TODO: switch back to S3 download for production | ||
| # data_dir = ( | ||
| # download_s3_data( | ||
| # key="inputs/electrolytes/SSE/SSEs_data.zip", | ||
| # filename="SSEs_data.zip", | ||
| # ) | ||
| # / "SSEs_data" | ||
| # ) | ||
| from ml_peg.calcs.utils.utils import extract_zip | ||
|
|
||
| scratch_dir: Path = Path(os.getenv("SCRATCH", ".")) | ||
| data_dir: Path = ( | ||
| extract_zip(filename=(scratch_dir / ".cache" / "ml-peg" / "SSEs_data.zip")) | ||
| / "SSEs_data" | ||
| ) |
Author
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Let me know what is the best way to proceed regarding data storage.
Collaborator
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is it possible to uplaod the .zip data file to your issue? e.g. for #292
then i can upload it to the s3 bucket. Thanks for the PR!
Author
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Just uploaded! Thanks!
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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.