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  • Lukas Müllender's avatar
    Neural Network Potential interface · 68fd22db
    Lukas Müllender authored and Magnus Lundborg's avatar Magnus Lundborg committed
    This is the third of several MRs related to the implementation of an interface for neural network potentials described in #5039. It adds the majority of the `NNPot` MDModule, including the `NNPotOptions` `NNPotForceProvider` and `TorchModel` classes. A later MR will add the functionality for hybrid NNP/MM simulations.
    
    Refs #5039
    68fd22db
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