2 papers
cs.LG2026
Universal and efficient graph neural networks with dynamic attention for machine learning interatomic potentials
Shuyu Bi, Zhede Zhao, Qiangchao Sun +3
The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are comput…
cond-mat.mtrl-sci2022
Generic bond energy formalism within the modified quasichemical model for ternary solutions
Kun Wang, Dongyang Li, Xingli Zou +4
The Modified Quasichemical Model in the Pair Approximation (MQMPA) can effectively capture the thermodynamic features of a binary solution with Short-Range Ordering (SRO). If the m…