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DFT collection of the FG-dataset and BM-dataset related to the paper "Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks"

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-257

This dataset derived results are published in:

Manuscript title: Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

Journal: Nat. Comput. Sci.

DOI: 10.1038/s43588-023-00437-y