48 citations · 135 across the 12 of their papers we have counts for
13 papers
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…
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…
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…
FastTrack: a fast method to evaluate mass transport in solid leveraging universal machine learning interatomic potential
Hanwen Kang, Tenglong Lu, Zhanbin Qi +3
We introduce a rapid, accurate framework for computing atomic migration barriers in crystals by combining universal machine learning force fields (MLFFs) with 3D potential energy s…
Imaging the Meissner effect in pressurized bilayer nickelate with integrated multi-parameter quantum sensor
Junyan Wen, Yue Xu, Gang Wang +14
Recent reports on the signatures of high-temperature superconductivity with a critical temperature Tc close to 80 K have triggered great research interest and extensive follow-up s…
Chemical versus physical pressure effects on the structure transition of bilayer nickelates
Gang Wang, Ningning Wang, Tenglong Lu +11
The observation of high- superconductivity (HTSC) in concomitant with pressure-induced orthorhombic-tetragonal structural transition in the bilayer LaNiO has spa…
GPTFF: A high-accuracy out-of-the-box universal AI force field for arbitrary inorganic materials
Fankai Xie, Tenglong Lu, Sheng Meng +1
This study introduces a novel AI force field, namely graph-based pre-trained transformer force field (GPTFF), which can simulate arbitrary inorganic systems with good precision and…
Weberite NaMM'F (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes
Tenglong Lu, Sheng Meng, Miao Liu
Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific e…
Electron-phonon interactions in LuH, LuH, and LuN
Tenglong Lu, Sheng Meng, Miao Liu
This paper presents the calculation results of electron-phonon interactions within the LuH, LuH, and LuN systems under 0 GPa and 10 GPa via density functional theory at the…
Percolation-induced resistivity drop in cold-pressed LuH2
Ningning Wang, Jun Hou, Ziyi Liu +9
The stoichiometric bulk LuH2 is a paramagnetic metal with high electrical conductivity comparable to simple metals. Here we show that the resistivity of cold-pressed (CP) LuH2 samp…
Superconductivity up to 17 K in the high-pressure rhombohedral-I phase of ReO3: a potential oxide analogy of hydride superconductors
P. F. Shan, T. L. Lu, Z. Y. Liu +10
As an A-site-vacant perovskite-type oxide, ReO3 undergoes sequential pressure-driven structural transitions associated with the rotation of ReO6 octahedra. The rhombohedral-I phase…
Lu-H-N phase diagram from first-principles calculations
Fankai Xie, Tenglong Lu, Ze Yu +4
Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy la…