SchNetPack
github.com/atomistic-machine-learning/schnetpackPyTorch toolkit for deep neural networks in atomistic simulations, implementing SchNet, DimeNet++, PaiNN, and GemNet for molecular dynamics and quantum chemistry (900+ stars)
Sourced from
- Awesome Python Chemistry — github.com/atomistic-machine-learning/schnetpack
- Awesome AI for Science — github.com/atomistic-machine-learning/schnetpack
- GitHub — github.com/atomistic-machine-learning/schnetpack
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Another list focuses on Python stuff related to Chemistry.