Data-Driven Design of Metal-Organic Frameworks for Photoelectrochemical Reactions

Datasets Used in the Study: “Data-Driven Design of Metal-Organic Frameworks for Photoelectrochemical Reactions”

• qmof_hse_hand_edges.csv: Band edge data computed using the HSE06 functional for MOFs with pore sizes > 5 Å from the QMOF database, used for fine-tuning the MOFTransformer.

• arc-mof_predictions.csv: Predicted band edge data for the arcmof database using the fine-tuneds

• arc-mof_hse_band_edges.csv: Band edge data computed with the HSE06 functional for selected candidates from the arcmof database based on predictions from the fine-tuned model.

• data.tar.gz: Dataset used for fine-tuning the MOFTransformer model.