ghutchis / bouquet

Bayesian optimization for ground state conformers
MIT License
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Implement Open Babel force fields #2

Open ghutchis opened 1 year ago

ghutchis commented 1 year ago

While GFN-FF, GFN2, and ANI are probably the best options for accuracy, it might help for benchmarking to have MMFF94, GAFF, and UFF methods: