❓ [QUESTION]how can I use the ase calculator for testing ?

mir-group / nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

https://www.nature.com/articles/s41467-022-29939-5

MIT License

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❓ [QUESTION]how can I use the ase calculator for testing ? #401

Open Clayne2027 opened 6 months ago

Clayne2027 commented 6 months ago

I have deployed the result of a training session into a pth model and hope to test it by ASE calculator for some testing data of xyz format, but I don't know how to use the nequip_calculator in the folder named nequip/train，where can I find some tutorials?