Skip to content

Model for halide perovskite PBE decomposition energy

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the decomposition energy at the accuracy level of PBE (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 (PBE) accuracy. External links:


Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelhalide_peroskites0.0477ALIGNN22901-14-2023CSV, JSON,, Info