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Validate the physical variables of the MD #13

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emmanuellujan opened this issue Sep 19, 2022 · 1 comment

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emmanuellujan commented Sep 19, 2022 •

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Once the case study of the active learning workflow has been defined, it will be necessary to validate the physical variables of the MD.

Possible case studies:

Na case study using DFTK.jl (see here)
Generate HfO2/HfB2 data using DFTK.jl based on the experience of other team members. See here.
Reproduce aHfO2 case study introduced here.

emmanuellujan added the enhancement label

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emmanuellujan commented Sep 22, 2022

Properties of interest:

Adsorption energies
Melting point
Transition barriers
Self diffusivity
Thermal conductivity
Thermal expansion

(Reference: internal CESMIX presentations)

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