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Skin style neighborlist #28

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CheukHinHoJerry opened this issue Aug 31, 2024 · 0 comments
Open

Skin style neighborlist #28

CheukHinHoJerry opened this issue Aug 31, 2024 · 0 comments

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@CheukHinHoJerry
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CheukHinHoJerry commented Aug 31, 2024

Hi developers,

I have implemented a simple version of lammps-like skin layer for neighbourlist in here:

https://github.com/CheukHinHoJerry/torch-dftd

(see Readme for a short summary). The motivation of having this is to prevent the dispersion correction being the bottleneck when using with ML-potentials. I think it would be in general helpful to have to this feature. I have a non-exhaustive list of tests but would be happy to add more and do a clean up + make sure to have consistent coding style.

I would create a PR if that is of interest?

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