Data-Driven Design of Metal-Organic Frameworks for Photoelectrochemical Reactions
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下载链接：
https://zenodo.org/record/15078749
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资源简介：
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.
创建时间：
2025-03-24
