My Community

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

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP