Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
type: Dataset
distribution: Landing page for the dataset
description: This record contains neuroevolution potential (NEP) and tensor neuroevolution potential (TNEP) models (nep*.txt) for molecular water species, liquid water as well as barium zirconate, along with training data (*.zip). The models were constructed using GPUMD 3.9 (https://gpumd.org/).
modified: 2026-03-03T00:00:00Z
issued: 2023-12-04T00:00:00Z
publisher: Chalmers University of Technology
access rights: PUBLIC
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Xu, Nan
    type: Agent
    account: https://orcid.org/0000-0003-3986-6883
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Rosander, Petter
    type: Agent
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Schäfer, Christian
    type: Agent
    account: 0000-0002-8557-733X
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Lindgren, Eric
    type: Agent
    account: https://orcid.org/0000-0002-8549-6839
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Österbacka, Nicklas
    type: Agent
    account: https://orcid.org/0000-0002-6043-4607
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Fang, Mandi
    type: Agent
    account: https://orcid.org/0009-0006-8273-3508
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Chen, Wei
    type: Agent
    account: https://orcid.org/0000-0002-0165-4896
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: He, Yi
    type: Agent
    account: https://orcid.org/0000-0002-8807-0892
    type: PrivateIndividual(s)
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: Erhart, Paul
    type: Agent
    account: https://orcid.org/0000-0002-2516-6061
    type: PrivateIndividual(s)
keyword: Neuroevolution potential
keyword: Machine-learned interatomic potential
keyword: Tensorial properties
keyword: Raman spectroscopy
keyword: Infrared spectroscopy

Landing page for the dataset
type: Distribution
title: Landningssida för datasetet @sv
access URL: Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
availability: stable

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