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Disable contribution from specific atoms

Open tgmaxson opened this issue 6 months ago • 3 comments

According to this paper ( https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00856 ) it seems that it may be reasonable to disable the D3 contributions arising from cations in some cases. This is implemented in CP2K by removing the energy, force, and stress terms involving the cation (but keeping the ion in the CN calculation I think) but not generally implemented anywhere else that I can find. Is this something that can be enabled for the ASE calculator of dftd3?

tgmaxson avatar Jul 30 '24 18:07 tgmaxson