CITATION.cff

message: If you use this software, please cite it as below.
title: Many-body gradient-domain machine learning (mbGDML)
authors:
  - family-names: Maldonado
    given-names: Alex M.
    orcid: "https://orcid.org/0000-0003-3280-062X"
  - family-names: Keith
    given-names: John A.
    orcid: "https://orcid.org/0000-0002-6583-6322"
type: software
version: v0.1.1
license: MIT
preferred-citation:
  type: article
  title: "Modeling molecular ensembles with gradient-domain machine learning force fields"
  authors:
    - family-names: "Maldonado"
      given-names: "Alex M."
      orcid: "https://orcid.org/0000-0003-3280-062X"
    - family-names: "Poltavsky"
      given-names: "Igor"
      orcid: "https://orcid.org/0000-0002-3188-7017"
    - family-names: "Vassilev-Galindo"
      given-names: "Valentin"
      orcid: "https://orcid.org/0000-0001-7532-3590"
    - family-names: "Tkatchenko"
      given-names: "Alexandre"
      email: "alexandre.tkatchenko@uni.lu"
      orcid: "https://orcid.org/0000-0002-1012-4854"
    - family-names: "Keith"
      given-names: "John A."
      email: "jakeith@pitt.edu"
      orcid: "https://orcid.org/0000-0002-6583-6322"
  journal: "Digital Discovery"
  volume: 2
  issue: 3
  pages: "871-880"
  year: 2023
  doi: "10.1039/D3DD00011G"
contact:
  - email: "alex.maldonado@pitt.edu"
    family-names: "Maldonado"
    given-names: "Alex"
cff-version: 1.2.0