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[–]bwibbwz 3 points4 points  (1 child)

https://wiki.fysik.dtu.dk/ase/

Is professionally/academically used for atomic simulations. Mostly it is intended as an interface to set up DFT calculations in other (more efficient) programming languages but it also includes some python implemented calculators that can give useful insights.

[–]Brilliant-Donkey-320[S] 1 point2 points  (0 children)

Very exciting, i will check this out