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
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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.The checkpoint files of DBCata model.Checkpoints, datasets, scripts for fine-tuning and test UMA model.
提供机构：
figshare
创建时间：
2025-12-15
