I don't understand why there is a check in the gather dft result function. check if dft results agree with mace model? Can you explain it for me? https://github.com/pol-sb/MatDBForge/blob/5dcc5be7c237ae4d1e4c5dfa6ec1c66e3b68924d/src/MatDBForge/workflows/simple_active_learning.py#L1331-L1334
I don't understand why there is a check in the gather dft result function. check if dft results agree with mace model? Can you explain it for me?
https://github.com/pol-sb/MatDBForge/blob/5dcc5be7c237ae4d1e4c5dfa6ec1c66e3b68924d/src/MatDBForge/workflows/simple_active_learning.py#L1331-L1334