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PropertyPredictionExamples

Pearson Correlation Coefficient (PCC) values for various materials property prediction tasks. These are justa few examples, more can be found here. These predictions are generated from various fingerprint, GNN and GPT based models.

NamesLinks
dft_3d-formation_energy_peratomhttps://atomgptlab.github.io/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_formation_energy_peratom
dft_3d-optb88vdw_bandgaphttps://atomgptlab.github.io/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_optb88vdw_bandgap
dft_3d-optb88vdw_total_energyhttps://atomgptlab.github.io/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_optb88vdw_total_energy
dft_3d-mbj_bandgaphttps://atomgptlab.github.io/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_mbj_bandgap
dft_3d-bulk_modulus_kvhttps://atomgptlab.github.io/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_bulk_modulus_kv
dft_3d-shear_modulus_gvhttps://atomgptlab.github.io/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_shear_modulus_gv
dft_3d-slmehttps://atomgptlab.github.io/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_slme
dft_3d-spillagehttps://atomgptlab.github.io/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_spillage