Feat/add folmsbee conformer benchmark

[lwehrhan]

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Summary

The Folmsbee dataset of low-energy conformers of drug-like molecules. The differences in energy are smaller compared to the Wiggle500 dataset and it features a greater number of molecules. The highest available level of theory for energy evaluations to be used as ground-truth is DLPNO-CCSD(T). This is a test for moving the benchmarks of mlip-audit into this repository. I have included an analysis script for this benchmark, however would like to kindly ask for assistance with building and harmonizing the Dash layout.

Linked issue

Resolves #427

Progress

• Calculations
• Analysis
• Application
• Documentation

Testing

New decorators/callbacks

[joehart2001]

Hi @lwehrhan, thank you for your PR and its looking great overall! A few things:

1. would you be able to share the data file so i can uplaod it to our s3 bucket so i can test the calc and analysis is running as expected?
2. i have pushed the app and also the metrics.yml, would you be able to check over this metrics file to make sure its correct?

Once we've got the data file uploaded, i think we can make a few changes to the calc script for consistency with similar benchmarks, but i think the changes will be minor.

Just a note, make sure you to fetch any changes i've made before working locally, otherwise your next push may overwrite my changes.

thanks!

[joehart2001]

Suggested change

	data_path = Path(__file__).parent / "data" / "folmsbee_dataset.json"
	data_path = (
	download_s3_data(
	filename="Folmsbee.zip",
	key="inputs/conformers/Folmsbee/Folmsbee.zip",
	)
	/ "Folmsbee"
	)

[joehart2001]

Suggested change

	from ml_peg.models.get_models import load_models
	from ml_peg.calcs.utils.utils import download_s3_data
	from ml_peg.models.get_models import load_models