48 citations · 300 across the 20 of their papers we have counts for
9 papers · 1 filter
The Roadmap of Inorganic Computational Materials Databases: Capabilities, Credibility, Coverage, and the Open Frontier
Miao Liu, Jianghao Jin, Tenglong Lu +4
Computational materials databases have become central infrastructure for data-driven discovery of inorganic materials, yet their growth remains strikingly uneven across property fa…
Vestigial chirality from fluctuating loop currents on the kagome lattice
Yin Shi, Xuande Bu, Sheng Meng
Multicomponent order can melt in stages, leaving a composite order after its primary constituents become short ranged. We study this possibility for commensurate three- loop-cur…
Accelerating dynamic simulations of photoexcited materials and their evolution by electron-informed machine learning
Yunzhe Jia, Fankai Xie, Yunfei Bai +3
Nonadiabatic coupled electron-nuclear dynamics upon electronic excitation underpin the microscopic mechanism and rational modulation of diverse photoinduced functional phenomena in…
Aligning Heterogeneous DFT Datasets: A Graph Neural Network Approach to Cross-Functional Formation Energies
Yidong Huang, Tenglong Lu, Hanwen Kang +3
Heterogeneous density functional theory (DFT) calculations, particularly plane-wave implementations, introduce systematic formation energy errors ranging from tens to hundreds of m…
Graph Neural Network Force Fields (GPTFF-mol) for Organic Molecules from Optimization Trajectories (OpenGEM26)
Yifan Huang, Fankai Xie, Jiangnan Zheng +3
Density functional theory (DFT) serves as a reliable tool for atomistic molecular simulations, while machine learning potentials have become powerful complements to balance accurac…
Collective phase modes in twisted -wave superconducting bilayers
Yin Shi, Mengxian Zhao, Fei Yang +2
Twisted cuprate bilayers have been predicted to host high-temperature chiral superconductivity, originating from higher-order Josephson coupling processes. In such two-dime…
Quench of chiral superconductivity by quantum phase fluctuations in twisted cuprate bilayers
Yin Shi, Mengxian Zhao, Fei Yang +2
Following theoretical proposals of chiral superconductivity in twisted cuprate bilayers, experimental signatures of time-reversal symmetry breaking (TRSB) remain highly con…
Are Machine Learning Interatomic Potentials Truly Practical? A Benchmark of 23 Mainstream Models
Hanwen Kang, Tenglong Lu, Sheng Meng +1
Most MLIP benchmarks reward static accuracy while ignoring inference efficiency and hardware scalability -- driving model bloat with unclear real-world value. We benchmark 23 mains…
Tracking unconventional superconductivity in the presence of strongly correlated Fermi arcs
Xianliang Zhou, Fei Yang, Miao Liu +2
One of the primary reasons that superconductivity in underdoped cuprates is enigmatic is that it emerges from an incoherent Fermi-arc state, so the applicability of the Bardeen-Coo…