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Model for Band_gap_HSE

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the band gap at the accuracy level of HSE06 (hybrid DFT functional) using the snumat dataset. 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 (HSE06) accuracy.


Model benchmarks

Model name Dataset ACC Team name Dataset size Date submitted Notes
alignn_modelsnumat0.3765ALIGNN1038601-14-2023CSV, JSON,, Info
matminer_xgboostsnumat0.3987UofT1038605-22-2023CSV, JSON,, Info
matminer_rfsnumat0.4367UofT1038605-22-2023CSV, JSON,, Info