DeepQMC
github.com/deepqmc/deepqmcOpen-source JAX-based software suite for variational optimization of deep-learning molecular wave functions, solving electronic ground and excited states via neural-network trial wave functions with configurable FermiNet, PauliNet, Psiformer, LapNet, and DeepErwin ansätze, geometric transferability across molecular configurations, and effective core potential support (FU Berlin / Noé group, J. Chem. Phys. 2023, 420+ stars, MIT License)
Sourced from
- GitHub — github.com/deepqmc/deepqmc
- Awesome AI for Science — github.com/deepqmc/deepqmc
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