SO3LR
github.com/general-molecular-simulations/so3lrPretrained machine-learned force field for (bio)molecular simulations combining the fast SO3krates neural network for semi-local interactions with universal pairwise force fields for short-range repulsion, long-range electrostatics, and dispersion interactions; supports geometry optimization, NVT/NPT/NVE MD, fine-tuning, ASE calculator, and JAX-MD integration (JACS 2025, 218+ stars, MIT License)
Sourced from
- GitHub — github.com/general-molecular-simulations/so3lr
- Awesome AI for Science — github.com/general-molecular-simulations/so3lr
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