TorchMD-NET (ICLR 2022)
github.com/torchmd/torchmd-netPyTorch framework for training neural network interatomic potentials with the Equivariant Transformer (ET) architecture and its efficient TensorNet successor, providing equivariant message passing with linear complexity in tensor order; underpins the MACE-OFF and SPICE models and widely adopted across molecular dynamics and materials simulation workflows (Amsterdam Machine Learning Lab / De Fabritiis Group, 483+ stars, MIT License, actively maintained)
Sourced from
- GitHub — github.com/torchmd/torchmd-net
- Awesome AI for Science — github.com/torchmd/torchmd-net
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