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jxzhangjhu / MatDesINNe

Inverse materials design via invertible neural networks
MIT License
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DFT calculations #1

Open mahdibeyond opened 2 years ago

mahdibeyond commented 2 years ago

@vxfung @jxzhangjhu Thanks for the nice study. Could you share more details on how DFT calculations were performed? (ex. reference to equations etc.)

vxfung commented 2 years ago

The details for the DFT calculations can be found in the referenced paper: https://www.nature.com/articles/s41524-021-00670-x#Sec7

Let me know if additional information is needed.