colabfit/CGM-MLP_natcomm2023_screening_carbon-cluster_Cu_test
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/CGM-MLP_natcomm2023_screening_carbon-cluster_Cu_test
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资源简介：
CGM-MLP natcomm2023筛选碳簇Cu测试数据集包含了从AIMD模拟中均匀选取的192个结构，排除了训练集中的任何结构。该数据集用于测试筛选参数，以生成用于探索作为可控合成碳纳米材料手段的基底催化沉积的Cu-C相互作用活性学习数据集。数据集合并了来自Carbon_GAP_20数据集的结构和在Cu(111)表面上的额外碳簇配置。
The CGM-MLP natcomm2023 screening carbon-cluster Cu test dataset includes 192 structures uniformly selected from the AIMD simulation, excluding any structures that are part of the training set. This dataset was used for testing screening parameters during the process of producing an active learning dataset for Cu-C interactions, for the purpose of exploring substrate-catalyzed deposition as a method of controllable synthesis of carbon nanomaterials. The combined dataset consists of structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
提供机构：
colabfit
