TorchMD
github.com/torchmd/torchmdEnd-to-end molecular dynamics engine built on PyTorch, enabling differentiable simulations with neural network potentials and GPU acceleration for machine learning-accelerated molecular dynamics (MIT License, 707+ stars)
Sourced from
- Awesome Python Chemistry — github.com/torchmd/torchmd
- GitHub — github.com/torchmd/torchmd
- Awesome AI for Science — github.com/torchmd/torchmd
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