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Hi admin, I want to know if it is possible to use Allegro to predict the born effective charge, especially for the off-diagonal terms (From reading the latest Nature Communications paper, I think it is possible). And is there detailed tutorial about how to use the Allegro from the generation of the training dataset to output the targeted quantity? (I have already use the NequIP model to relax, but I'm a little bit confused about using the Allegro extension). |
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Hi @xza2016 , please refer to https://github.com/mir-group/allegro-pol for the model that can predict Born charges (note that it has to be used with the old infrastructure). Allegro is a model within the NequIP framework. Data generation and other parts of the process of pre-processing data, training, and deployment will largely be the same as for NequIP models. If you're are referring specifically to polarization related quantities, please look at the |
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Thank you for your reply. |
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Hi @xza2016 , please refer to https://github.com/mir-group/allegro-pol for the model that can predict Born charges (note that it has to be used with the old infrastructure). Allegro is a model within the NequIP framework. Data generation and other parts of the process of pre-processing data, training, and deployment will largely be the same as for NequIP models. If you're are referring specifically to polarization related quantities, please look at the
allegro-polrepo.