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Adding fit SNAP example #6

Merged
merged 6 commits into from
Jul 16, 2021
Merged

Adding fit SNAP example #6

merged 6 commits into from
Jul 16, 2021

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emmanuellujan
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"fit_snap_example.jl":

  • Uses the GaN data in the data folder
  • Generate surrogate DFT data based on the GaN model presented here: https://iopscience.iop.org/article/10.1088/1361-648X/ab6cbe
  • Uses snap.jl and 80% of the GaN data to create the A matrix. The matrix is generated only with the energy block.
  • Uses 80% of the GaN data to create the vector b
  • Uses GalacticOptim.jl to fit the parameters β, thus, solves A β = b
  • Uses 20% of the GaN data and the bispectrum components provided by snap.jl to validate the fitting.
  • The relative error computed during the validation is < ~2%.

ToDo:

  • Check if the Gan model is correct
  • Check ill-conditioned system

@emmanuellujan
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emmanuellujan commented Jul 1, 2021

@vchuravy suggestions are welcome, thanks!

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@emmanuellujan emmanuellujan merged commit d09f580 into cesmix-mit:main Jul 16, 2021
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2 participants