TorchANI (J. Chem. Inf. Model. 2020)
github.com/aiqm/torchaniOfficial free and open-source PyTorch implementation of the ANI family of neural network interatomic potentials, shipping pre-trained ANI-1ccx/ANI-1x/ANI-2x ensembles with energy and force training, built-in unit conversion, and ASE integration; the foundational ANI ecosystem widely used for organic and biomolecular ML force field workflows (AIQMS, 560+ stars, MIT License, actively maintained)
Sourced from
- Awesome AI for Science — github.com/aiqm/torchani
- GitHub — github.com/aiqm/torchani
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