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Parametrization using a precomputed set of DFT data #83

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asoyemi1 opened this issue Dec 3, 2024 · 0 comments

asoyemi1 commented Dec 3, 2024

Hi developers,

I have two questions

It seems to me that in the parametrization procedure, the DFT single points are done on the fly. So I wanted to know if one can load a set of precomputed DFT data?
Does the parametrization procedure work if your precomputed data is a bulk system and not gas phase molecules?

Thank you!

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