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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, |
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Answered by
shyuep
Nov 2, 2023
Replies: 1 comment
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We generally do not use OUTCARs, but vasprun.xml. You can look at pymatgen to find out how to convert them. |
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Answer selected by
WJiangH
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We generally do not use OUTCARs, but vasprun.xml. You can look at pymatgen to find out how to convert them.