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Model for f_enp

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the formation energy per atom using the JARVIS Three-Body Tight Binding dataset computed with Quantum Espresso (this data has been used to fit tight binding parameters for the entire periodic table). The dataset contains 65 different elements and their binary combinations. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links:,,


Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
alignn_modelqe_tb0.1016ALIGNN82957401-14-2023CSV, JSON,, Info
matminer_xgboostqe_tb0.3219UofT82957405-22-2023CSV, JSON,, Info
matminer_rfqe_tb0.3414UofT82957405-22-2023CSV, JSON,, Info
kgcnn_coGNqe_tb0.0956kgcnn82957405-06-2023CSV, JSON,, Info
kgcnn_schnetqe_tb1.1637kgcnn82957409-26-2023CSV, JSON,, Info