ml-density/CITATION.cff at master · lcmd-epfl/ml-density · GitHub

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cff-version: 1.2.0
message: "If you use this software, please cite it using the metadata from this file."
title: "lcmd-epfl/ml-density: SA-GPR model for electron density"
authors:
- family-names: "Briling"
  given-names: "Ksenia R."
  orcid: https://orcid.org/0000-0003-2250-9898
  affiliation: "LCMD EPFL"
date-released: 2025-12-09
version: 2.0-rc1
license: MIT
repository-code: "https://github.com/lcmd-epfl/ml-density"
type: software
references:
- title: "Transferable Machine-Learning Model of the Electron Density"
  type: article
  doi: 10.1021/acscentsci.8b00551
  authors:
  - family-names: Grisafi
    given-names: Andrea
    orcid: https://orcid.org/0000-0003-1433-125X
  - family-names: Fabrizio
    given-names: Alberto
    orcid: https://orcid.org/0000-0002-4440-3149
  - family-names: Meyer
    given-names: Benjamin
  - family-names: Wilkins
    given-names: David M.
  - family-names: Ceriotti
    given-names: Michele
    orcid: https://orcid.org/0000-0003-2571-2832
  - family-names: Corminboeuf
    given-names: Clemence
    orcid: https://orcid.org/0000-0001-7993-2879
- title: "Electron density learning of non-covalent systems"
  type: article
  doi: 10.1039/C9SC02696G
  authors:
  - family-names: Fabrizio
    given-names: Alberto
    orcid: https://orcid.org/0000-0002-4440-3149
  - family-names: Grisafi
    given-names: Andrea
    orcid: https://orcid.org/0000-0003-1433-125X
  - family-names: Meyer
    given-names: Benjamin
  - family-names: Ceriotti
    given-names: Michele
    orcid: https://orcid.org/0000-0003-2571-2832
  - family-names: Corminboeuf
    given-names: Clemence
    orcid: https://orcid.org/0000-0001-7993-2879
- title: "Impact of quantum-chemical metrics on the machine learning prediction of electron density"
  type: article
  doi: 10.1063/5.0055393
  year: 2021
  authors:
  - family-names: Briling
    given-names: Ksenia R.
    orcid: https://orcid.org/0000-0003-2250-9898
  - family-names: Fabrizio
    given-names: Alberto
    orcid: https://orcid.org/0000-0002-4440-3149
  - family-names: Corminboeuf
    given-names: Clemence
    orcid: https://orcid.org/0000-0001-7993-2879