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Model for ZPVE

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the zero-point vibrational energy (ZPVE) 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_jctc0.0019ALIGNN13082901-14-2023CSV, JSON,, Info