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Model for gappbe

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the bandgap using the M3GNET dataset (PBE functional). The dataset contains different types of chemical formula and atomic structures. Here we use mean absolute error (MAE) to compare models with respect to DFT (PBE) accuracy. External links: https://github.com/materialsvirtuallab/m3gnet


Reference(s): https://www.nature.com/articles/s41524-023-01012-9;https://hackingmaterials.lbl.gov/matminer, https://doi.org/10.1063/1.4812323, https://www.nature.com/articles/s41524-021-00650-1

Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelmegnet0.218ALIGNN6923901-14-2023CSV, JSON, run.sh, Info
matminer_xgboostmegnet0.2885UofT6923905-22-2023CSV, JSON, run.sh, Info
matminer_rfmegnet0.2986UofT6923905-22-2023CSV, JSON, run.sh, Info