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Hello, a PR for this sounds very interesting. We should discuss exactly which quantities need to be exchanged and whether there are additional API features required. There is the beginnings of a general set of API bindings for attaching external models in development (the work so far has mostly focused on electronic hamiltonians, instead of total energy terms). Does your model require the whole structure to be provided, or local regions around atoms or bonds? |
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Dear developers,
I developed a machine learning potential model (powered by DeePMD-kit to correct DFTB3 to the DFT level. This work is published today at https://doi.org/10.1021/acs.jctc.2c01172. I noticed that in #885, the ChIMES was added to DFTB+. I wonder if DFTB+ could accept a similiar PR to integrate with DeePMD-kit, and what's the best way to integrate them?
I am one of the developers for DeePMD-kit. DeePMD-kit has provided the C API in the latest development version.
Thanks.
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