Data for article: Exploring exohedral functionalization of fullerene with Automation and Neural Network Potential
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https://figshare.com/articles/dataset/Data_for_article_Exploring_exohedral_functionalization_of_fullerene_with_Automation_and_Neural_Network_Potential/21324543/2
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资源简介：
Data is arranged as follows:
NNP_Dataset_and_Test_performance.rar
Dataset for the Neural Network Potential (NNP) and the test performance for models.
swr_path_corr_test.rar
Data of pathway analysis for C66Cl10 system.
Data of Stone-Wales Rearrangement(SWR) analysis for co-crystallization systems.
Correlation test for all the 32 cases related in single point validation test 2.
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提供机构：
figshare
创建时间：
2023-05-02
