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Model for Li FF stresses

  • Description: This is an AI benchmark to evaluate how accurately a machine learning force-field (MLFF) can predict the stresses of Li using the relaxation trajectories (energy and forces of intermediate steps) of the mlearn dataset, calculated with the PBE density functional. The dataset contains different types of chemical formula and atomic structures. Here we use multi-mean absolute error (multi-MAE) to compare MLFFs with respect to DFT (PBE) accuracy. External links:


Model benchmarks

Model nameDataset Accuracy Team name Dataset size Date submitted Notes
matgl_pretrainedmlearn_Li4.565046531310405Matgl27001-14-2023CSV, JSON,, Info
alignnff_mlearn_wt1mlearn_Li29.471143558186835JARVIS27001-14-2023CSV, JSON,, Info
alignnff_mlearn_all_wt1mlearn_Li11.236275561349375JARVIS27001-14-2023CSV, JSON,, Info