How to convert DFT OUTCAR to data used in maml

[WJiangH]

Hi,

Is there any build-in functions in maml that can convert directly the DFT results into the desire data format used in maml training or testing?

Thanks.

Best,
JJ

[shyuep]

We generally do not use OUTCARs, but vasprun.xml. You can look at pymatgen to find out how to convert them.