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atomistic-machine-learning/schnetpack

A PyTorch-based deep learning framework for atomistic machine learning and molecular dynamics simulations.

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SchNetPack is a Python toolbox for developing deep neural networks that predict quantum-chemical properties such as potential energy surfaces for molecules and materials. It provides built-in architectures including SchNet (continuous-filter CNN) and PaiNN (equivariant message-passing), along with modules for electrostatics and molecular dynamics simulation. The framework uses PyTorch and PyTorch Lightning for training and supports GPU-accelerated computations.

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