MACE-MDP/CITATION.cff at main · Nilsgoe/MACE-MDP · GitHub

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cff-version: 1.2.0
message: "If you use MACE-MDP, please cite the ChemRxiv preprint."
title: "MACE-MDP: Dipole and Polarizability Models for Organic Systems"
type: software
authors:
  - family-names: "Gonnheimer"
    given-names: "Nils"
  - family-names: "Reuter"
    given-names: "Karsten"
  - family-names: "Kapil"
    given-names: "Venkat"
  - family-names: "Margraf"
    given-names: "Johannes T."
repository-code: "https://github.com/Nilsgoe/MACE-MDP"
url: "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000716"
doi: "10.26434/chemrxiv.15000716"
version: "vX.Y.Z"
date-released: "2026-04-22"
license: "LicenseRef-Academic-Software-License-1.0"
abstract: "MACE-MDP provides a trained MACE model and tutorials for predicting molecular dipole moments and fully anisotropic polarizability tensors for organic systems."
preferred-citation:
  type: article
  title: "MACE-MDP: A Foundation Model for Molecular Dipole Moments and Polarizabilities"
  authors:
    - family-names: "Gonnheimer"
      given-names: "Nils"
    - family-names: "Reuter"
      given-names: "Karsten"
    - family-names: "Kapil"
      given-names: "Venkat"
    - family-names: "Margraf"
      given-names: "Johannes T."
  year: 2025
  doi: "10.26434/chemrxiv.15000716"
  url: "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000716"