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Model for bandgap

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the bandgap using the QMOF dataset. The dataset contains different types of metal organic frameworks. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://github.com/Andrew-S-Rosen/QMOF


Reference(s): https://www.nature.com/articles/s41524-021-00650-1, https://doi.org/10.1016/j.matt.2021.02.015, https://www.nature.com/articles/s41524-023-01012-9;https://hackingmaterials.lbl.gov/matminer

Model benchmarks

Model name Dataset ACC Team name Dataset size Date submitted Notes
matminer_xgboostqmof0.3421UofT2042405-22-2023CSV, JSON, run.sh, Info
alignn_modelqmof0.2019ALIGNN2042401-14-2023CSV, JSON, run.sh, Info
matminer_rfqmof0.3618UofT2042405-22-2023CSV, JSON, run.sh, Info