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Update MLIPs #384

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merged 2 commits into from
Jan 22, 2025
Merged

Update MLIPs #384

merged 2 commits into from
Jan 22, 2025

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ElliottKasoar
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@ElliottKasoar ElliottKasoar commented Jan 17, 2025 •
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Updates MACE, ALIGNN and SevenNet

Currently, the energy predicted by ALIGNN seems to have changed (see usnistgov/alignn#178). If this is expected, I'll update the value, but otherwise I may revert that bump, and just update MACE and SevenNet.

@ElliottKasoar ElliottKasoar self-assigned this Jan 20, 2025
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(Reverted ALIGNN version bump so we can get MACE in particular updated without waiting for a response)

@ElliottKasoar ElliottKasoar marked this pull request as ready for review January 20, 2025 16:00
oerc0122
oerc0122 approved these changes Jan 20, 2025
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Is it necessary to update both together?

If I was being particularly finicky, I'd suggest updating them in separate PRs.

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ElliottKasoar commented Jan 22, 2025 •
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(Rebased)

If I was being particularly finicky, I'd suggest updating them in separate PRs.

Yeah I probably should in future

@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Jan 22, 2025
@ElliottKasoar ElliottKasoar merged commit 25d168b into stfc:main Jan 22, 2025
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@ElliottKasoar ElliottKasoar deleted the update-mlips branch January 22, 2025 16:23
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@oerc0122 oerc0122 oerc0122 approved these changes

@alinelena alinelena Awaiting requested review from alinelena

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