1 citations · 1 across the 2 of their papers we have counts for
4 papers
Scalable cell filter nudged elastic band (CFNEB) for large-scale transition-path calculations
Qiuhan Jia, Jiuyang Shi, Jian Sun
The nudged elastic band (NEB) method is one of the most widely used techniques for determining minimum-energy reaction pathways and activation barriers between known initial and fi…
GPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning Potentials
Haoting Zhang, Qiuhan Jia, Zhennan Zhang +6
Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenome…
E(n)-Equivariant Cartesian Tensor Passing Potential
Junjie Wang, Yong Wang, Haoting Zhang +6
Machine learning potential (MLP) has been a popular topic in recent years for its potential to replace expensive first-principles calculations in some large systems. Meanwhile, mes…
General-purpose machine-learned potential for 16 elemental metals and their alloys
Keke Song, Rui Zhao, Jiahui Liu +25
Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicabil…