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Model for magmom_oszicar

  • Description: This is a benchmark to evaluate how accurately an AI model can classify a material as magnetic based on the total magnetic moment (from the OSZICAR output file of VASP) using the JARVIS-DFT (dft_3d) dataset. The dataset contains different types of chemical formula and atomic structures. Here we use accuracy of classification (ACC) to compare models with respect to DFT accuracy.


Reference(s): https://www.nature.com/articles/s41524-020-00440-1, https://doi.org/10.48550/arXiv.2305.11842, https://www.nature.com/articles/s41524-021-00650-1, https://www.nature.com/articles/s41524-023-01012-9;https://hackingmaterials.lbl.gov/matminer

Model benchmarks

Model nameDataset ACC Team name Dataset size Date submitted Notes
alignn_modeldft_3d0.945ALIGNN5221001-14-2023CSV, JSON, run.sh, Info
matminer_xgboostdft_3d0.9489UofT5221005-22-2023CSV, JSON, run.sh, Info
matminer_rfdft_3d0.9458UofT5221005-22-2023CSV, JSON, run.sh, Info