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Model for halide perovskite HSE bandgap

  • 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 Halide perovskite dataset of Prof. Arun Mannodi at Purdue. Here we use mean absolute error (MAE) to compare models with respect to DFT (HSE06) accuracy. External links: https://github.com/mannodiarun


Reference(s): https://doi.org/10.1039/D1EE02971A, https://www.nature.com/articles/s41524-021-00650-1

Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelhalide_peroskites0.1615ALIGNN22901-14-2023CSV, JSON, run.sh, Info