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Fine tune CHGNet with GGA+U calculations using non-standard U #220

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enricosireci opened this issue Dec 17, 2024 · 0 comments
Open

Fine tune CHGNet with GGA+U calculations using non-standard U #220

enricosireci opened this issue Dec 17, 2024 · 0 comments

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@enricosireci
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Hi everyone. I am trying to fine-tune the CHGNet pretrained potential with my own GGA+U calculations where I apply the Hubbard correction on Mn. To do that, I am trying to correct the energies to make them compatible with the pretrained potential through MaterialsProject2020Compatibility. However, this seems to work only for Mn U = 3.9 eV, while my calculations were carried out using U = 2.5 eV. Can anyone clarify how I can solve this issue? Thanks!

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