qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
Fuente:
arXiv
Saved in:
| Main Authors: | Fan, Zheyong, Tang, Benrui, Berger, Esmée, Berger, Ethan, Fransson, Erik, Xu, Ke, Yan, Zihan, Liu, Zhoulin, Song, Zichen, Dong, Haikuan, Chen, Shunda, Li, Lei, Wang, Ziliang, Zhu, Yizhou, Wiktor, Julia, Erhart, Paul |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
NEP-CG and NEP-AACG: Efficient coarse-grained and multiscale all-atom-coarse-grained neuroevolution potentials
by: Fan, Zheyong, et al.
Published: (2026)
by: Fan, Zheyong, et al.
Published: (2026)
NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
by: Liang, Ting, et al.
Published: (2025)
by: Liang, Ting, et al.
Published: (2025)
Thermal Stabilization of Defect Charge States and Finite-Temperature Charge Transition Levels
by: Hainer, Tobias, et al.
Published: (2025)
by: Hainer, Tobias, et al.
Published: (2025)
Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
by: Fransson, Erik, et al.
Published: (2024)
by: Fransson, Erik, et al.
Published: (2024)
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
by: Ying, Penghua, et al.
Published: (2024)
by: Ying, Penghua, et al.
Published: (2024)
Million-atom heat transport simulations of polycrystalline graphene approaching first-principles accuracy enabled by neuroevolution potential on desktop GPUs
by: Zhou, Xiaoye, et al.
Published: (2024)
by: Zhou, Xiaoye, et al.
Published: (2024)
Advances in modeling complex materials: The rise of neuroevolution potentials
by: Ying, Penghua, et al.
Published: (2025)
by: Ying, Penghua, et al.
Published: (2025)
Dynasor 2: From Simulation to Experiment Through Correlation Functions
by: Berger, Esmée, et al.
Published: (2025)
by: Berger, Esmée, et al.
Published: (2025)
Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering
by: Eriksson, Fredrik, et al.
Published: (2023)
by: Eriksson, Fredrik, et al.
Published: (2023)
A Morphotropic Phase Boundary in MA$_{1-x}$FA$_x$PbI$_3$: Linking Structure, Dynamics, and Electronic Properties
by: Hainer, Tobias, et al.
Published: (2025)
by: Hainer, Tobias, et al.
Published: (2025)
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials
by: Dong, Haikuan, et al.
Published: (2024)
by: Dong, Haikuan, et al.
Published: (2024)
Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
by: Xu, Nan, et al.
Published: (2023)
by: Xu, Nan, et al.
Published: (2023)
NEPMaker: Active learning of neuroevolution machine learning potential for large cells
by: Wang, Junjie, et al.
Published: (2026)
by: Wang, Junjie, et al.
Published: (2026)
Predicting neutron experiments from first principles: A workflow powered by machine learning
by: Lindgren, Eric, et al.
Published: (2025)
by: Lindgren, Eric, et al.
Published: (2025)
Optimizing thermoelectric performance of graphene antidot lattices via quantum transport and machine-learning molecular dynamics simulations
by: Xiao, Yang, et al.
Published: (2025)
by: Xiao, Yang, et al.
Published: (2025)
Revealing the kinetics of interfacial surfactant phase transitions through multiscale simulations and in-situ plasmonic sensing
by: Berger, Esmée, et al.
Published: (2026)
by: Berger, Esmée, et al.
Published: (2026)
A high-efficiency neuroevolution potential for tobermorite and calcium silicate hydrate systems with ab initio accuracy
by: Xu, Xiao, et al.
Published: (2025)
by: Xu, Xiao, et al.
Published: (2025)
Diverse polymorphism in Ruddlesden-Popper chalcogenides
by: Kayastha, Prakriti, et al.
Published: (2025)
by: Kayastha, Prakriti, et al.
Published: (2025)
NEP-MB-pol: A unified machine-learned framework for fast and accurate prediction of water's thermodynamic and transport properties
by: Xu, Ke, et al.
Published: (2024)
by: Xu, Ke, et al.
Published: (2024)
Octahedral tilt-driven phase transitions in BaZrS$_3$ chalcogenide perovskite
by: Kayastha, Prakriti, et al.
Published: (2024)
by: Kayastha, Prakriti, et al.
Published: (2024)
Construction and sampling of alloy cluster expansions -- A tutorial
by: Ekborg-Tanner, Pernilla, et al.
Published: (2024)
by: Ekborg-Tanner, Pernilla, et al.
Published: (2024)
Non-Markovian heat production in ultrafast phonon dynamics
by: Qiao, Fredrik Erikssonm Yulong, et al.
Published: (2026)
by: Qiao, Fredrik Erikssonm Yulong, et al.
Published: (2026)
Optical line shapes of color centers in solids from classical autocorrelation functions
by: Linderälv, Christopher, et al.
Published: (2024)
by: Linderälv, Christopher, et al.
Published: (2024)
GPUMDkit: A User-Friendly Toolkit for GPUMD and NEP
by: Yan, Zihan, et al.
Published: (2026)
by: Yan, Zihan, et al.
Published: (2026)
Lattice thermal conductivity of 16 elemental metals from molecular dynamics simulations with a unified neuroevolution potential
by: Cao, Shuo, et al.
Published: (2025)
by: Cao, Shuo, et al.
Published: (2025)
Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr$_3$ and MAPbI$_3$
by: Fransson, Erik, et al.
Published: (2023)
by: Fransson, Erik, et al.
Published: (2023)
Understanding Magnesium Dissolution through Machine Learn-ing Molecular Dynamics
by: Liu, Zhoulin, et al.
Published: (2025)
by: Liu, Zhoulin, et al.
Published: (2025)
Lattice tuning of charge and spin transport in $β_{12}$-borophene nanoribbons
by: Davoudiniya, Masoumeh, et al.
Published: (2025)
by: Davoudiniya, Masoumeh, et al.
Published: (2025)
The large deviation principle for the stochastic 3D primitive equations with transport noise
by: Agresti, Antonio, et al.
Published: (2025)
by: Agresti, Antonio, et al.
Published: (2025)
Solute segregation in polycrystalline aluminum from hybrid Monte Carlo and molecular dynamics simulations with a unified neuroevolution potential
by: Song, Keke, et al.
Published: (2024)
by: Song, Keke, et al.
Published: (2024)
Enhanced sensitivity to variations of fundamental constants in highly charged molecules from analytic perturbation theory
by: Zülch, Carsten, et al.
Published: (2025)
by: Zülch, Carsten, et al.
Published: (2025)
Octahedral Tilting in Halide Double Perovskites: Disentangling Lone-Pair Chemistry and Geometric Effects
by: Baskurt, Mehmet, et al.
Published: (2026)
by: Baskurt, Mehmet, et al.
Published: (2026)
Adaptive-precision potentials for large-scale atomistic simulations
by: Immel, David, et al.
Published: (2024)
by: Immel, David, et al.
Published: (2024)
Improving robustness and training efficiency of machine-learned potentials by incorporating short-range empirical potentials
by: Yan, Zihan, et al.
Published: (2025)
by: Yan, Zihan, et al.
Published: (2025)
Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials
by: Fan, Zheyong, et al.
Published: (2023)
by: Fan, Zheyong, et al.
Published: (2023)
TorchSim: An efficient atomistic simulation engine in PyTorch
by: Cohen, Orion, et al.
Published: (2025)
by: Cohen, Orion, et al.
Published: (2025)
Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations
by: Zhang, Bohan, et al.
Published: (2025)
by: Zhang, Bohan, et al.
Published: (2025)
Screening of material defects using universal machine-learning interatomic potentials
by: Berger, Ethan, et al.
Published: (2025)
by: Berger, Ethan, et al.
Published: (2025)
Chiral induced Spin Polarized Electron Current: Origin of the Chiral Induced Spin Selectivity Effect
by: Fransson, J.
Published: (2025)
by: Fransson, J.
Published: (2025)
Recursive Green's functions optimized for atomistic modelling of large superlattice-based devices
by: Nguyen, Viet-Hung, et al.
Published: (2024)
by: Nguyen, Viet-Hung, et al.
Published: (2024)
Similar Items
-
NEP-CG and NEP-AACG: Efficient coarse-grained and multiscale all-atom-coarse-grained neuroevolution potentials
by: Fan, Zheyong, et al.
Published: (2026) -
NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
by: Liang, Ting, et al.
Published: (2025) -
Thermal Stabilization of Defect Charge States and Finite-Temperature Charge Transition Levels
by: Hainer, Tobias, et al.
Published: (2025) -
Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
by: Fransson, Erik, et al.
Published: (2024) -
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
by: Ying, Penghua, et al.
Published: (2024)