Data and models supporting "qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations"
type: Dataset
distribution: Landing page for the dataset
description: This record contains models based on the neuroevolution potential (NEP) approach, charge unaware (conventional) NEP models (nep-*.txt) and charge-aware qNEP models (qnep-*.txt). It also contains the respective reference datasets used for training and validation of these models (references-*.txt). When using any of these models make sure to cite both the original publication for these models as well as, where applicable, the source publications for the reference data (see below). Sources of reference datasets Water models The reference data for the energies, forces, and virials are from Ke Xu, Yongchao Hao, Ting Liang, Penghua Ying, Jianbin Xu, Jianyang Wu, and Zheyong FanThe Journal of Chemical Physics 158, 204114 (2023)Accurate Prediction of Heat Conductivity of Water by a Neuroevolution Potentialdoi: 10.1063/5.0147039 The reference data for the Born effective charges are from Zheyong Fan, Benrui Tang, Esmée Berger, Ethan Berger, Erik Fransson, Ke Xu, Zihan Yan, Zhoulin Liu, Zichen Song, Haikuan Dong, Shunda Chen, Ziliang Wang, Lei Li, Yizhou Zhu, Julia Wiktor, and Paul ErhartJournal of Chemical Theory and Computation 22, 4787 (2026)qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulationsdoi: 10.1021/acs.jctc.6c00146 The original structures were generated in Linfeng Zhang, Han Wang, Roberto Car, and Weinan EPhysical Review Letters 126, 236001 (2021)Phase Diagram of a Deep Potential Water Modeldoi: 10.1103/PhysRevLett.126.236001 Li7La3Zr2O12 garnet models The reference data are from Zihan Yan and Yizhou ZhuChemistry of Materials 36, 11551 (2024)Impact of lithium nonstoichiometry on ionic diffusion in tetragonal garnet-type Li7La3Zr2O12doi: 10.1021/acs.chemmater.4c02454 BaTiO3 models The reference data are from Zheyong Fan, Benrui Tang, Esmée Berger, Ethan Berger, Erik Fransson, Ke Xu, Zihan Yan, Zhoulin Liu, Zichen Song, Haikuan Dong, Shunda Chen, Ziliang Wang, Lei Li, Yizhou Zhu, Julia Wiktor, and Paul ErhartJourn…
modified: 2026-07-05T00:00:00Z
issued: 2026-01-22T00:00:00Z
publisher: Chalmers University of Technology
access rights: PUBLIC
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Fan, Zheyong
    type: Agent
    account: https://orcid.org/0000-0002-2253-8210
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Tang, Benrui
    type: Agent
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Berger, Esmée
    type: Agent
    account: https://orcid.org/0000-0002-5282-7726
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Berger, Ethan
    type: Agent
    account: https://orcid.org/0000-0001-9143-4493
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Fransson, Erik
    type: Agent
    account: https://orcid.org/0000-0001-5262-3339
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Xu, Ke
    type: Agent
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Yang, Zihang
    type: Agent
    account: https://orcid.org/0000-0003-4982-2710
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Liu, Zhoulin
    type: Agent
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Song, Zichen
    type: Agent
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Dong, Haikuan
    type: Agent
    account: https://orcid.org/0000-0001-9870-0467
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Chen, Shunda
    type: Agent
    account: https://orcid.org/0000-0002-5506-7507
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Li, Lei
    type: Agent
    account: https://orcid.org/0000-0003-3776-5309
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Wang, Ziliang
    type: Agent
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Zhu, Yizhou
    type: Agent
    account: https://orcid.org/0000-0002-5819-7657
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Wiktor, Julia
    type: Agent
    account: https://orcid.org/0000-0003-3395-1104
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Erhart, Paul
    type: Agent
    account: https://orcid.org/0000-0002-2516-6061
    type: PrivateIndividual(s)
keyword: Neuroevolution potential
keyword: Machine-learned interatomic potential
keyword: Molecular Dynamics Simulation
keyword: Born effective charges
keyword: Density functional theory

Landing page for the dataset
type: Distribution
title: Landningssida för datasetet @sv
access URL: Data and models supporting "qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations"
availability: stable

Chalmers University of Technology
type: Agent
name: Chalmers tekniska högskola @sv
type: Academia-ScientificOrganisation
source: 040wg7k59