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Model for Cv

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the heat capacity (Cv) at 298 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: https://www.nature.com/articles/sdata201422


Reference(s): https://doi.org/10.1038/sdata.2014.22, https://www.nature.com/articles/s41524-021-00650-1

Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelqm9_std_jctc0.0239ALIGNN13082901-14-2023CSV, JSON, run.sh, Info