CITATION.cff

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cff-version: 1.2.0
title: >-
  Automated free-energy calculation from atomistic
  simulations
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Sarath
    family-names: Menon
    email: sarath.menon@rub.de
    affiliation: >-
      Interdisciplinary Centre for Advanced Materials
      Simulation, Ruhr-Universität Bochum, 44801
      Bochum, Germany
    orcid: 'https://orcid.org/0000-0002-6776-1213'
  - given-names: Yury
    family-names: Lysogorskiy
    affiliation: >-
      Interdisciplinary Centre for Advanced Materials
      Simulation, Ruhr-Universität Bochum, 44801
      Bochum, Germany
    orcid: 'https://orcid.org/0000-0003-4617-3188'
  - given-names: Jutta
    family-names: Rogal
    affiliation: >-
      Fachbereich Physik, Freie Universität Berlin,
      14195 Berlin, Germany
    orcid: 'https://orcid.org/0000-0002-6268-380X'
  - given-names: Ralf
    family-names: Drautz
    email: ralf.drautz@rub.de
    affiliation: >-
      Interdisciplinary Centre for Advanced Materials
      Simulation, Ruhr-Universität Bochum, 44801
      Bochum, Germany
    orcid: 'https://orcid.org/0000-0001-7101-8804'
identifiers:
  - type: doi
    value: 10.1103/PhysRevMaterials.5.103801
    description: Physical Review Materials 5(10) 2021
repository-code: 'https://github.com/ICAMS/calphy'
url: 'https://calphy.org'
abstract: >-
  We devise automated workflows for the calculation
  of Helmholtz and Gibbs free energies and their
  temperature and pressure dependence and provide the
  corresponding computational tools. We employ
  nonequilibrium thermodynamics for evaluating the
  free energy of solid and liquid phases at a given
  temperature and reversible scaling for computing
  free energies over a wide range of temperatures,
  including the direct integration of P−T coexistence
  lines. By changing the chemistry and the
  interatomic potential, alchemical and upscaling
  free energy calculations are possible. Several
  examples illustrate the accuracy and efficiency of
  our implementation.
license: GPL-2.0