[ANN] Chemistry.jl

[cortner]

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Interest in chemistry-focused BoF?

The obvious one for molecular structures is a Berny based optimisation. It can save a factor of 2-3x steps over doing the optimisation directly in Cartesian space. PyBerny Python implementation Though it appears that now ASE can wrap PyBerny, as well as providing GPMin and Preconditioned optimisers.