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thorben-frank / mlff

Build neural networks for machine learning force fields with JAX
MIT License
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how do we load molecules of different sizes to train? #4

Closed shubbey closed 1 year ago

shubbey commented 1 year ago

Hello, Cool library! I have a database of varying length molecules I'd like to train on. I was looking to converting to .npz as per the instructions but it seems like that requires the molecules have the same #atoms (n). Am I misunderstanding how this works? Thanks

shubbey commented 1 year ago

Nevermind! I see in the AseDataLoader class that the molecules are padded to the max size.