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Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
44 stars 13 forks source link

Atom weighting #261

Open ceriottm opened 10 months ago

ceriottm commented 10 months ago

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.