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Summary
As a lot of MLIPs can reproduce important structure characteristics at DFT accuracy, I have added a
MlffVaspLobsterMaker
, that replaces theBaseVASPMaker
withForceFieldRelaxMaker
for therelax_maker
to enable the user to speed up the calculations.I could have also simply made:
but I wanted to make the optimization step mandatory in this Maker and it would not have been really reflected in the name. Let me know if you prefer to simply add the
ForceFieldRelaxMaker
type torelax_maker
.Anyway, this will be a very convenient way to do similar calculations as I have done for Figure 4.
TODO (if any)
Maybe add a unit test?