[Feature Request]: Add option for new DFT-D4 parameters

pfnet-research / torch-dftd

pytorch implementation of dftd2 & dftd3 (not actively maintained)

MIT License

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[Feature Request]: Add option for new DFT-D4 parameters #26

Open ajhoffman1229 opened 2 months ago

ajhoffman1229 commented 2 months ago

The Grimme group has released an updated and re-parameterized version of their dispersion correction, DFT-D4. Would it be possible to add this new parameterization to this torch implementation?

corochann commented 2 months ago

I'm sorry to say that for now we have no plan to support DFT-D4, although it sounds very interesting & useful.

Grimme group also released pytorch implementation recently it may be nice to check it too. https://x.com/GrimmeLab/status/1823733607493779641