```yaml
cff-version: 1.2.0
message: >-
  If you use this dataset or the associated analysis software in your
  research, please cite both the archived dataset and the associated
  scientific publication.

title: >-
  From Local Structure to Thermodynamics and Transport of Water with Machine Learning Force Fields

type: dataset

authors:
  - family-names: Kretschmer
    given-names: Andreas
    orcid: "https://orcid.org/0000-0003-1297-8690"

  - family-names: Altmann
    given-names: Florian
    orcid: "https://orcid.org/0009-0000-7808-9744"

  - family-names: Nour
    given-names: Nader
    orcid: https://orcid.org/0009-0008-8295-3492

  - family-names: Celebi
    given-names: Alper T.
    orcid: https://orcid.org/0000-0001-7727-194X

  - family-names: Valtiner
    given-names: Markus
    orcid: https://orcid.org/0000-0001-5410-1067

abstract: >-
  Molecular dynamics trajectories, stress-tensor data, processed structural, dynamic 
  and thermodynamic data, and analysis scripts used to evaluate liquid-water
  models based on different density functional theory exchange-correlation
  functionals. The repository includes five independent trajectories for
  each investigated model, with atomic configurations sampled every 10 fs and
  stress-tensor data sampled every 1 fs.

keywords:
  - water
  - machine learning force field simulations
  - pair correlation functions
  - excess entropy
  - structure-dynamics relationship

version: 1.0.0
date-released: 2026-07-27

doi: "10.48436/8j5e2-jx429"

repository: "TU Wien Research Data Repository"

contact:
  - family-names: Altmann
    given-names: Florian
    email: "florian.altmann@tuwien.ac.at"

preferred-citation:
  type: article
  title: From Local Structure to Thermodynamics and Transport of Water with Machine Learning Force Fields
  authors:
    - family-names: Kretschmer
      given-names: Andreas

    - family-names: Altmann
      given-names: Florian

    - family-names: Nour
      given-names: Nader

    - family-names: Celebi
      given-names: Alper T.

    - family-names: Valtiner
      given-names: Markus

  year: 2026

  identifiers:
    - type: other
      value: "arXiv:2607.22903"
      description: "The arXiv preprint of the associated scientific publication."
```