CITATION.cff

cff-version: 1.2.0
title: Enhancing ReaxFF DFT database
message: >-
  If you use this dataset, please cite it using the metadata
  from this file, and cite also the research article
  https://doi.org/10.1038/s41598-023-50978-5
type: dataset
authors:
  - given-names: Paolo
    family-names: De Angelis
    email: paolo.deangelis@polito.it
    affiliation: Politecnico di Torino
    orcid: 'https://orcid.org/0000-0003-1866-2988'
  - given-names: Roberta
    family-names: Cappabianca
    email: roberta.cappabianca@polito.it
    affiliation: Politecnico di Torino
    orcid: 'https://orcid.org/0000-0002-3789-9676'
  - given-names: Matteo
    family-names: Fasano
    email: matteo.fasano@polito.it
    affiliation: Politecnico di Torino
    orcid: 'https://orcid.org/0000-0002-3997-3681'
  - given-names: Pietro
    family-names: Asinari
    email: pietro.asinari@polito.it
    affiliation: Politecnico di Torino
    orcid: 'https://orcid.org/0000-0003-1814-3846'
  - given-names: Eliodoro
    family-names: Chiavazzo
    email: eliodoro.chiavazzo@polito.it
    affiliation: Politecnico di Torino
    orcid: 'https://orcid.org/0000-0001-6165-7434'
identifiers:
  - type: doi
    value: 10.1038/s41598-023-50978-5
    description: >-
      Research Article on Database production and
      utilization
  - type: doi
    value: 10.5281/zenodo.7959121
    description: Database zenodo permalink
repository-code: >-
  https://github.com/paolodeangelis/Enhancing_ReaxFF
repository: 'https://github.com/paolodeangelis/Enhancing_ReaxFF_DFT_database'
abstract: >-
  Database stored as ASE-DB used to re-parametrize the
  ReaxFF force field for LiF, an inorganic compound.
keywords:
  - Density Functional Theory
  - Lithium-ion Battery
  - Ractive Molecular Dynamics
  - Solid Electrolyte Interphase
license: CC-BY-4.0
version: 1.0.0
doi: 10.5281/zenodo.7959121
date-released: 2024-01-15