Adding more descriptions for using CHGNet pretrained models in Relaxations and Simulations using the M3GNet Universal Potential.ipynb

[kenko911]

Summary

Give more instructions for users to choose CHGNet pretrained models for performing atomistic simulations via ASE.

Checklist

• Google format doc strings added. Check with ruff.
• Type annotations included. Check with mypy.
• Tests added for new features/fixes.
• If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

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[coderabbitai]

Walkthrough

The notebook has been updated to use broader terminology regarding the M3GNet model, now referring to "universal potentials." It clarifies that M3GNet serves as a demonstration, allowing users to choose from various models. The calculator reference has changed from "M3GNetCalculator" to "PESCalculator," indicating a more generalized approach. Additionally, the Python environment version was updated from "3.10.14" to "3.10.9."

Changes

Files	Change Summary
examples/Relaxations and Simulations using...	Updated terminology to "universal potentials," clarified model selection, and changed calculator reference to "PESCalculator." Minor Python version change from "3.10.14" to "3.10.9."

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Recent review details

Configuration used: .coderabbit.yaml
Review profile: CHILL

Commits

Files that changed from the base of the PR and between 5c02794 and 984f9fa.

Files selected for processing (1)

• examples/Relaxations and Simulations using the M3GNet Universal Potential.ipynb (5 hunks)

Additional comments not posted (5)

examples/Relaxations and Simulations using the M3GNet Universal Potential.ipynb (5)

10-10: LGTM!

The change in terminology from "M3GNet model" to "universal potentials" is approved as it indicates a broader applicability of the discussed methods.

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45-46: LGTM!

The additional text clarifying that users can choose other available models is approved as it provides useful guidance.

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55-57: LGTM!

The added comments suggesting loading different pretrained potentials and providing guidance on viewing available models are approved as they provide helpful information to users.

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125-125: LGTM!

The change in the calculator name from "M3GNetCalculator" to "PESCalculator" is approved. This may imply a shift in the underlying implementation or a more generalized approach to potential energy surface calculations, but there is no indication that it affects the functionality or correctness of the code.

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159-159: Verify the notebook's functionality with the updated Python version.

Please ensure that the notebook runs correctly with Python version 3.10.9, as the minor version change from 3.10.14 could potentially affect compatibility or available features.

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