Can we use VASP ionic relaxations for machine learning?

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Can we use VASP ionic relaxations for machine learning?

Postby byin » Thu Apr 12, 2018 5:11 pm

Dear All,

During ionic relaxation, we can have a bunch of structures and the corresponding energy. Can we use these snapshots as the training set for machine learning?

Personally, I guess it depends. If the ionic relaxation doesn't change the shape of the lattice, the snapshots can be used as the training set. Otherwise, they cannot. This is related to the isotropy issue of the basis set.

Is my understanding correct? Please feel free to comment. Thanks!

Best,
Binglun
byin
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