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Model for U0

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the internal energy (U0) at 0 K using the QM9 dataset. The dataset contains the structures and properties of molecules. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links:


Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelqm9_std_jctc0.0146ALIGNN13082901-14-2023CSV, JSON,, Info