Training and testing datasets in "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".
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https://figshare.com/articles/dataset/Training_and_testing_datasets_in_Multi-task_learning_for_molecular_electronic_structure_approaching_coupled-cluster_accuracy_/25762212
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资源简介：
Training and testing dataset for the MEHnet model on hydrocarbon molecules (hydrocarbons.tar.gz) and the QM9 dataset (QM9.tar.gz). We also include the raw computational data files and scripts to analyze the raw data files in Raw_data_and_scripts.zip.
创建时间：
2024-12-28
