Add FGDataset
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Add FGDataset
#8657
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Codecov ReportAll modified and coverable lines are covered by tests ✅
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This dataset includes a set of organic molecules adsorbed on 30 transition metal surfaces for heterogeneous catalysis (6916 entries). The FG-dataset is introduced in the article "Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks". Three common computational chemistry targets are available for each graph: total DFT energy, adsorption energy, and ensemble energy. The graphs are generated from the Atomic Simulation Environment (ASE) database, more info here.