Data and scripts for the "Transferable Machine Learning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions" paper.
收藏DataCite Commons2025-10-02 更新2026-05-03 收录
下载链接：
https://kilthub.cmu.edu/articles/dataset/Data_and_scripts_for_the_Transferable_Machine_Learning_Interatomic_Potential_for_Pd-Catalyzed_Cross-Coupling_Reactions_paper_/30261703
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资源简介：
Supplementary data and examples for geometry optimizations and transition-state searches using the AIMNet2-Pd MLIP to reproduce the results described in the paper:Anstine D, Zubatyuk R, Gallegos L, Paton R, Wiest O, Nebgen B, et al. The ChemRxiv. 2025; doi:10.26434/chemrxiv-2025-n36r6For the main code, please see our GitHub https://github.com/isayevlab/aimnetcentral
提供机构：
Carnegie Mellon University
创建时间：
2025-10-02
