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: 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 name	Dataset	MAE	Team name	Dataset size	Date submitted	Notes
alignn_model	qm9_std_jctc	0.0146	ALIGNN	130829	01-14-2023	CSV, JSON, run.sh, Info