🌟 [FEATURE]How to Train and Validate on Separate Datasets

[Guackkk]

Hello!

I'm currently working on training Nequip. Is it possible to train and validate the model on different datasets? Any insights and guidance on this matter would be greatly appreciated. Thank you!

[Linux-cpp-lisp]

Hi @Guackkk ,

Thanks for your interest in our code!

During training, see https://github.com/mir-group/nequip/blob/main/configs/full.yaml#L154-L157.

Otherwise, you can use nequip-evaluate to evaluate error metrics and predictions of a trained model on any test or evaluation dataset specified using our YAML syntax in a separate YAML file passed with the --dataset-config option.

[Guackkk]

Thanks for your quick and kind reply!