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Model for heat capacity

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the heat capacity using the JARVIS-DFT (dft_3d) dataset. 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 accuracy.


Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
kgcnn_cgcnndft_3d12.9364kgcnn1205409-26-2023CSV, JSON,, Info
kgcnn_coNGNdft_3d7.8127kgcnn1205405-06-2023CSV, JSON,, Info
alignn_modeldft_3d9.6064ALIGNN1205401-14-2023CSV, JSON,, Info
matminer_xgboostdft_3d5.47UofT1205405-22-2023CSV, JSON,, Info
kgcnn_megnetdft_3d6.0443kgcnn1205405-06-2023CSV, JSON,, Info
matminer_rfdft_3d5.2757UofT1205405-22-2023CSV, JSON,, Info
kgcnn_coGNdft_3d6.1125kgcnn1205405-06-2023CSV, JSON,, Info
kgcnn_dimenetPPdft_3d23.3618kgcnn1205405-06-2023CSV, JSON,, Info
kgcnn_schnetdft_3d17.7707kgcnn1205409-26-2023CSV, JSON,, Info