Validate the physical variables of the MD

[emmanuellujan]

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]

Properties of interest:

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

(Reference: internal CESMIX presentations)