[CP2K-user] [CP2K:22305] cp2k and mace

[Jürg Hutter]

Hi

AFAIK there is currently no possibility to run MACE models from CP2K,
but I think the functionality might be included in the near future.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jacopo Lupi <jacopo.lupi at unifi.it>
Sent: Monday, July 6, 2026 3:46 PM
To: cp2k
Subject: [CP2K:22301] cp2k and mace

Dear CP2K community and developers,

I am planning to use CP2K to train and fine-tune machine learning interatomic potentials using the MACE architecture.

Specifically, I am wondering if there is currently an established and tested workflow to call MACE models from CP2K to run geometry optimizations and NEB calculations.

Any insights, documentation, or hints would be greatly appreciated.

Best regards,

Jacopo

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/9b9dc965-56c1-4230-9a49-b9aea4d22a1cn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/9b9dc965-56c1-4230-9a49-b9aea4d22a1cn%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759344BADCF65C6B2A692A19FFD2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.