cp2k and mace

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Jacopo Lupi

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9:47 AM (4 hours ago) 9:47 AM

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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

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