Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the $\hat{I}\pm$-Fe--C--H System

Fan-Shun Meng, Shuhei Shinzato, Zhiqiang Zhao +4

A neuroevolution potential (NEP) for the ternary $\hat{I}\pm$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations,…