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RESEARCH PAPER · Materials Genome Engineering Advances · 2025

GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials

Ke Wei Xu, H. Bu, Shuning Pan, Eric Lindgren, Yong-Chao Wu, Yong Wang, Jiahui Liu, Keke Song, Bin Xu, Yifan Li, Tobias Hainer, Lucas Svensson, Julia Wiktor, Rui Zhao, Hongfu Huang, Cheng Qian, Shuo Zhang, Zezhu Zeng, Bohan Zhang, Benrui Tang, Yang Xiao, Zihan Yan, Jiuyang Shi, Zhixin Liang, Junjie Wang, Ting Liang, Shuo Cao, Yanzhou Wang, Penghua Ying, Nan Xu, Chengbing Chen, Yuwen Zhang, Zherui Chen, Xin Qiang Wu, Wenwu Jiang, Esmée Berger, Yanlong Li, Shunda Chen, Alexander J. Gabourie, Haikuan Dong, Shiyun Xiong, Ning Wei, Yue Chen, Jianbin Xu, Feng Ding, Zhimei Sun, Tapio Ala-Nissilä, Ari Harju, Jin‐Cheng Zheng, Pengfei Guan, Paul Erhart, Jian Sun, Wengen Ouyang, Yanjing Su, Zheyong Fan

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GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentialsOriginalBridging scales and paradigms: a perspective from atomistic simulation to AI-enhanced modeling of sodium-ion capacitors2PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations34Optimizing thermoelectric performance of graphene antidot lattices via quantum transport and machine-learning molecular dynamics simulations6Sensitivity of short-range order prediction to machine learning potential formalisms: A case study on NbMoTaW high-entropy alloy1NepTrain and NepTrainKit: Automated active learning and visualization toolkit for neuroevolution potentials33Impact of surface phonons on the thermal conductivity of triply periodic minimal surface silicon2Improve thermoelectric properties of graphene nanoribbons based on resonant structure engineering1Predicting thermal conductivity of InP via molecular dynamics simulations with machine learning potential3Formation of native defects in boron arsenide and their impact on thermal conductivity7CeNEP: A general-purpose machine learning interatomic potential for cementitious materials6Thermal conductivity limits of MoS2 and MoSe2: Revisiting high-order anharmonic lattice dynamics with machine learning potentials0Molecular dynamics study on effect of crystal defects in NCM811 cathode structure based on machine learning potential2Design of Transition Metal Dichalcogenides Using General-Purpose Machine-Learned Interatomic Potentials11Probing the ideal limit of interfacial thermal conductance in two-dimensional van der Waals heterostructures22Revealing phonon signature of dislocations in silicon carbide using machine-learning interatomic potential3Diverse carbon units in high-pressure C–K system predicted from first-principles and machine-learning methods1Exact formula and spectral decomposition of the heat flux in molecular dynamics for arbitrary many-body potentials1Interfacial and coherent thermal transport of phonons in Bi 2 Te 3 /Sb 2 Te 3 superlattices1Advances and prospects in thermal transport theory for complex semiconductors0Machine learning potential-assisted design for thermoelectric performance in anharmonic CsPbBr 3 and CsPbI 31Molecular Dynamics Simulation of the Uniaxial Tensile Deformation Mechanism of Cu-Cr Alloy Based on Machine Learning Potential0Multiscale investigation of single-vacancy defects in 2D C 60 crystals0Octahedral tilting in halide double perovskites: disentangling lone-pair chemistry and geometric effects0Topological control of mechanical resilience and tunable thermal transport in 3D boron nitride honeycombs0Unraveling thermal transport mechanisms in monolayer CrSi 2 N 4 using machine-learned potentials0Intrinsic and tunable lattice thermal conductivity of single- and multi-layer goldene: A machine-learning molecular dynamics study2Materials Informatics: Emergence to Autonomous Discovery in the Age of AI15Vacancy-induced mechanism on deformation and thermal conductivity in medium-entropy carbides with typical grain boundaries0Low-Frequency In-Plane Phonons Dominate Thermal Transport in Montmorillonite: Machine-Learning Molecular Dynamics Insights1Model accuracy and data heterogeneity shape uncertainty quantification in machine learning interatomic potentials3Origin of the machine learning forces field errors across metal elements0Dynamic Vibration-Coupled Energy Transfer for Boosting ORR Catalysts in Fuel Cells13Strain-gradient-driven decoupling of thermal suppression from anisotropy in β-Ga2O34Modular hybrid machine learning and physics-based potentials for scalable modeling of Van der Waals heterostructures3Atomistic understanding of hydrogen bubble-induced embrittlement in tungsten enabled by machine learning molecular dynamics3Investigation of the transport behavior of BP and BAs using the Boltzmann transport equation and machine learning methods2Mechanism for Borophene Phase Transition on Substrate2Atomic-level engineering anisotropic thermal transport for directional heat dissipation in silicon electronics1Multi-fidelity, active-learning assisted design of TaNbMoVW refractory high-entropy alloys with superior mechanical properties2Thermal transport in Ti3C2 MXene enhanced by hydrogen functionalization-induced symmetry reconstruction1Multiscale investigation of thermal transport in β-Ga2O3-based heterointerfaces enabled by machine learning potential: cross-scale parameter7Structural insights and predictive screening of ion transport in Li-rich alloys via neuroevolution potentials4Machine Learning Molecular Dynamics Simulations on Piezopotentials of Hexagonal Boron Nitride/Graphene Lateral Heterostructures: Implications for Flexible Piezoelectric Devices1Solute Segregation in Polycrystalline Aluminum From Hybrid Monte Carlo and Molecular Dynamics Simulations With a Unified Neuroevolution Potential1LLM-driven discovery for carbon allotropes with bond-network entropy2Bose–Einstein Phonon Statistics Explain Drastic Thermal Conductivity Reduction in SWCNT Bundles2Phonon overdamping defines the ultimate limit of lattice thermal conductivity0Hydroxylation Mechanism of Hydroxyapatite Nucleation with Aspartate Assistance under Confinement Revealed by Machine Learning Molecular Dynamics2Wavelike thermal phonons revealed by localization in graphene phononic crystals2Thermal conductivity modulation under strain gradients in III–V semiconductors1Density-Driven to Phonon-Dominated: Crossover in Heat Capacity of Amorphous Carbons1Sequential transformation mediated twinning in a low stacking-fault energy Cu–Sn–P alloy: The essential precursor role of the 9 R phase2Accelerated phonon transport calculations for nanostructures: Combining neuroevolution potentials and compressed sensing2Effect of growth temperature on the quality and interfacial thermal conductance of GaN/AlN heterostructure: A molecular dynamics study1Water evaporation with machine learning interatomic potentials trained on MB-pol0Additional phonon scattering channels provided by one-dimensional heavy double-chain rattlers in quasi-one-dimensional perovskite δ − CsSn I 31Evolution of boron nitride structures from hexagonal to cubic and wurtzite phases: A machine-learning potential approach0fix pimd/langevin: An efficient implementation of path integral molecular dynamics in LAMMPS3Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations2qNEP: A Highly Efficient Neuroevolution Potential with Dynamic Charges for Large-Scale Atomistic Simulations14Machine learning study on electronic structure and plasmonic response of graphene/ h BN moiré heterostructures1Bridging accuracy and efficiency in solid-liquid interface simulations: An accelerated fine-tuning strategy for MgO hydration0Unraveling the early-stage hydration mechanism of tricalcium silicate via machine learning potentials1Atomic-scale bonding configurations and phonon-bridge-mediated interfacial thermal transport in GaN/SiC0Atomistic effect on infrared dielectric response of GaN/AlN superlattices0Broad-spectrum phonon suppression by ferroelectric domain walls for tunable thermal conductivity in BiFeO 30Achieving optimal GaN/SiC interfacial thermal conductance via ultrathin alloy interlayers for high-power device cooling1New Insights into Thermal Transport in ε-CL-20 Revealed by Machine-Learned Potentials and Mode-Projection Analysis0GPUMDkit: A User‐Friendly Toolkit for GPUMD and NEP4Vibrational and diffusional thermal transport in amorphous and deeply supercooled liquid alumina1Shear-strain-dependent thermal conductivity of diamond explored via a machine learning potential0Dynamic charges effect on infrared dielectric response of polar materials0Topology-Driven Node–Linker Coupling Enables Exceptional Thermal and Mechanical Performance in Covalent Organic Frameworks0Theoretical Investigation of Grain-Boundary Engineering for Thermal Transport Control in Janus 2D Transition Metal Dichalcogenides: Implications for Nanoscale Thermal Management0AI-driven insight of interfacial evolution and SEI formation in Br-doped sulfide solid electrolyte/Li metal anode0Boosting Oxygen Reduction via Nanotwinned High‐Entropy Aerogels With Deficient Pd Coordination and Multi‐d‐Orbital Hybridization for Zinc‐Air Battery Applications0Machine-learned interatomic potential for large-scale simulations of the CrCoNi medium-entropy alloys1Disentangling the discrepancy between theoretical and experimental Curie temperatures in ferroelectric PbTiO$_3$0Transferable machine learning potential for modeling uranium nitrides across stoichiometries0Efficient method for calculation of low-temperature phase boundaries0Multi-scale analysis of mechanical properties of high-strength steel with heterogeneous characteristics after pre-fatigue damage0Benchmarking chemically scalable machine-learning interatomic potentials for large-scale simulations of multicomponent alloys1A neuroevolution potential for gallium oxide: Accurate and efficient modeling of polymorphism and swift heavy-ion irradiation0Geometrically driven reversible solid-liquid phase transition at the atomic scale3Machine Learning Potential for Ga–In Alloy Melting1Ion-Modulated Ostwald Ripening Dynamics of Nitrogen Nanobubble Pairs0Effect of TiC and TaC additions on the corrosion performance of WC-Co cemented carbides0Role of high-frequency phonons in interfacial thermal transport across MoS2/black phosphorus interfaces0Unveiling Mechanisms of SEI Formation and Sodium Loss in Sodium Batteries via Interface Reactor Sampling0CGNEP‐MB‐pol: A Single‐Site Coarse‐Grained Machine Learning Potential for Water0Interconnected Closed Pores Enable Dense and Facile Sodium Storage in Hard Carbon0First-Principles and Machine Learning Study of ML- P 4/ mmm -LaBr2: A Promising Flexible Electronic Material0Predicting co-segregation in alloys with solute-solute interactions0Computational Discovery of Novel Sulfide Lithium Superionic Conductors via a Structural‐Feature‐Constrained Generative Model0Atomic-scale insights into hydride formation mechanisms in duplex U-Nb alloys from machine learning potential simulations0Low-melting-point metal routes toward making superconductors0Polarization switching and microscopic domain evolution of ferrielectric phases in antiferroelectric PbZrO 30Manipulating thermal transport in monolayer MoS 2 via surface charge transfer doping with MoO 3 molecules0Moving Heterointerface with Robustly High Thermal Conductance0Compression-induced anomalous thermal transport in the giant negative thermal expansion material NaB(CN) 40Curvature-Enhanced and Chirality-Modulated Anomalous Thermal Transport in Pentagonal Covalent Organic Framework Nanotubes0Intrinsically low thermal conductivity of stoichiometric lithium niobate: Experimental measurement and microscopic origin0Efficient assessment of thermal transport in two-dimensional AKC structures using machine-learning-potential molecular dynamics0A neuro-evolution machine learning potential for accurately describing defect-dependent mechanical behaviors in Mo–Nb alloys0Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3 x Se3–3 x0Photon–Phonon–Electron Synergy Enables Efficient Photothermoelectric Conversion for Intelligent Fire Warning0Nanopore-Induced Thickness Independence of In-Plane Thermal Transport in Few-Layer Graphitic Carbon Nitride0Ion Association Dynamics Governs Low-Temperature Ion Transport of Sodium-Ion Battery Electrolytes0Interplay of B-Site Off-Centering and Molecular Orientations in the Mixed Hybrid Perovskite MAGe1– x Sn x I30

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