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materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
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[Bug]: replace deprecated `ExpCellFilter` #274

Closed janosh closed 2 weeks ago

janosh commented 2 weeks ago

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Version

1.1.2

Which OS(es) are you using?

What happened?

matGL still uses the deprecated ExpCellFilter which incorrectly computes cell gradients, resulting in inferior convergence behavior

https://github.com/materialsvirtuallab/matgl/blob/eacafa31c12a4c7894320a827dfb1e8e5ea43c65/src/matgl/ext/ase.py#L19

it should be replaced by FrechetCellFilter which was added 9 months ago. see related chgnet PR https://github.com/CederGroupHub/chgnet/pull/101

Code snippet

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Code of Conduct

kenko911 commented 2 weeks ago

Hi @janosh, thank you for reporting the issue, will make a PR soon!

kenko911 commented 2 weeks ago

@janosh Done! I set using FrechetCellFilter as default but I also leave an option for users to choose ExpCellFilter for reproducibility.