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Atom weighting #261

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ceriottm opened this issue Nov 15, 2023 · 0 comments
Open

Atom weighting #261

ceriottm opened this issue Nov 15, 2023 · 0 comments
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calculators Work on the representation/fingerprint functions. enhancement Implementation of new features

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@ceriottm
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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 ceriottm added calculators Work on the representation/fingerprint functions. enhancement Implementation of new features labels Nov 15, 2023
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