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Model for open catalyst project 100k dataset

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the relaxed energy a subset (~100k) Open Catalyst Project dataset. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links:


Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelocp100k0.6289ALIGNN14988601-14-2023CSV, JSON,, Info
ocp_schnet_100kocp100k0.7139OCP14988601-14-2023CSV, JSON,, Info
ocp_cgcnn_100kocp100k0.6826OCP14988601-14-2023CSV, JSON,, Info