Dataset for "Accelerating High-Throughput Catalyst Screening by Direct Generation of Equilibrium Adsorption Structures"
收藏DataCite Commons2026-05-21 更新2026-04-25 收录
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https://figshare.com/articles/dataset/Dataset_for_Accelerating_High-Throughput_Catalyst_Screening_by_Direct_Generation_of_Equilibrium_Adsorption_Structures_/30882545/2
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资源简介：
The initial structure and relaxation structures of the adsorption obtained by cleaning the CatHub data, which were used for the training of DBCata model.
提供机构：
figshare
创建时间：
2025-12-15
