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Model for e_form

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the formation energy 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:


Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelmegnet0.0221ALIGNN6923901-14-2023CSV, JSON,, Info
matminer_rfmegnet0.0658UofT6923905-22-2023CSV, JSON,, Info
matminer_xgboostmegnet0.0508UofT6923905-22-2023CSV, JSON,, Info