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Add support for nequip calculations #223

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alinelena opened this issue Jul 18, 2024 · 3 comments · May be fixed by #304
Open

Add support for nequip calculations #223

alinelena opened this issue Jul 18, 2024 · 3 comments · May be fixed by #304
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enhancement New/improved feature or request priority Urgent attention required

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@alinelena
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@alinelena alinelena self-assigned this Jul 18, 2024
@alinelena alinelena added the enhancement New/improved feature or request label Jul 18, 2024
@ElliottKasoar
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Did you say there are trained models we can use to test this?

From the calculator interface, it doesn't look like there's a default that can be automatically loaded like we have for the existing MLIPs.

@alinelena
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alinelena commented Jul 18, 2024

@ElliottKasoar
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Great, thanks!

We should also update the README list of supported MLIPs to include it and ALIGNN, maybe in the same list but with an (experimental) label.

This should also be a good test of the dev tutorial, particularly as it's now a bit more complicated than when I originally added ALIGNN.

@ElliottKasoar ElliottKasoar added priority Urgent attention required and removed janus labels Aug 2, 2024
@ElliottKasoar ElliottKasoar changed the title add support for nequip Add support for nequip calculations Sep 6, 2024
@ElliottKasoar ElliottKasoar linked a pull request Sep 6, 2024 that will close this issue
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