2 papers
cond-mat.mtrl-sci2025
Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the -Fe--C--H System
Fan-Shun Meng, Shuhei Shinzato, Zhiqiang Zhao +4
A neuroevolution potential (NEP) for the ternary -Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations,…
cond-mat.mes-hall2025
A high-efficiency neuroevolution potential for tobermorite and calcium silicate hydrate systems with ab initio accuracy
Xiao Xu, Shijie Wang, Haifeng Qin +4
Tobermorite and Calcium Silicate Hydrate (C-S-H) systems are indispensable cement materials but still lack a satisfactory interatomic potential with both high accuracy and high com…