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Model for TinNet Nitrogen datasetΒΆ

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the energy of adsorption of N using the TinNet dataset. The dataset contains different types of heterogeneous catalysts. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://www.nature.com/articles/s41467-021-25639-8
alignn_modelOut-AI-SinglePropertyPrediction-ead-tinnet_N-test-mae.csv.zipOut-AI-SinglePropertyPrediction-ead-tinnet_O-test-mae.csv.zipOut-AI-SinglePropertyPrediction-ead-AGRA_CHO-test-mae.csv.zipOut-AI-SinglePropertyPrediction-ead-tinnet_OH-test-mae.csv.zipOut-AI-SinglePropertyPrediction-ead-AGRA_CO-test-mae.csv.zipOut-AI-SinglePropertyPrediction-ead-AGRA_COOH-test-mae.csv.zipOut-AI-SinglePropertyPrediction-ead-AGRA_OH-test-mae.csv.zipOut-AI-SinglePropertyPrediction-ead-AGRA_O-test-mae.csv.zipalignnff_pretrained_wt0.1MATGL_pretrainedMACE_pretrainedCHGNet_pretrained0510
AI-SinglePropertyPrediction-ead-tinnet_N-test-maeMAE (ead)


Reference(s): https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00096b, https://www.nature.com/articles/s41524-021-00650-1, https://doi.org/10.1038/s41467-021-25639-8

Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modeltinnet_N0.0871ALIGNN32701-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_COOH-test-mae.csv.ziptinnet_N3.8475ALIGNN32701-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_CHO-test-mae.csv.ziptinnet_N1.4925ALIGNN32701-14-2023CSV, JSON, run.sh, Info
CHGNet_pretrainedtinnet_N11.1922ALIGNN32701-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_O-test-mae.csv.ziptinnet_N5.6385ALIGNN32701-14-2023CSV, JSON, run.sh, Info
MATGL_pretrainedtinnet_N10.7449ALIGNN32701-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_OH-test-mae.csv.ziptinnet_N5.3781ALIGNN32701-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-tinnet_N-test-mae.csv.ziptinnet_N0.1283ALIGNN32701-14-2023CSV, JSON, run.sh, Info
MACE_pretrainedtinnet_N10.999ALIGNN32701-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-tinnet_OH-test-mae.csv.ziptinnet_N2.2395ALIGNN32701-14-2023CSV, JSON, run.sh, Info
alignnff_pretrained_wt0.1tinnet_N8.2278JARVIS32701-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_CO-test-mae.csv.ziptinnet_N2.6554ALIGNN32701-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-tinnet_O-test-mae.csv.ziptinnet_N0.871ALIGNN32701-14-2023CSV, JSON, run.sh, Info