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Published 20 hours ago • verified publisher icon Luthaf

Atom weighting

Open ceriottm opened this issue 1 year ago • 0 comments

There are many applications for which it's interesting to be able to assign weights to the atoms - from alchemical weighting models to experimental structures with partial occupations. It would be nice to be able to pass atomic weights to the calculators so that the contributions to the atom density is weighted.

ceriottm avatar Nov 15 '23 16:11 ceriottm