ML for Gas-Surface Dynamics

Fast and accurate molecular dynamics simulations using ML-based interatomic potentials and electronic friction models.

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🧠 Overview

This repository accompanies the research on nonadiabatic reactive scattering of hydrogen on copper surfaces. It provides:

• Trained machine learning interatomic potentials (MLIPs)
• Scripts for high-throughput molecular dynamics (MD)
• Electronic friction models, including local density friction approximation (LDFA), and orbital-dependent friction (ODF) models.
• Tools for state-to-state scattering dynamics.
• Databases for model training and validation

⚙️ Key Features

• MLIP construction through adaptive sampling
  • High-error structure search with NQCDynamics.jl
  • Clustering-based structure selection
• Full MD pipelines for:
  • Dissociative chemisorption dynamics for evaluation of sticking probabilities
  • State-to-state scattering dynamics

🚀 Getting Started

📚 Full documentation and instructions:
👉 Project Website

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📖 References

If this code or data helped your work, please cite:

1. H₂/Cu Nonadiabatic dynamics, construction of electronic friction models:

   • W. G. Stark, C. L. Box, M. Sachs, N. Hertl, R. J. Maurer, Nonadiabatic reactive scattering of hydrogen on different surface facets of copper, Phys. Rev. B, 112, 3 (2025) [arXiv] [journal]

2. H₂/Cu dissociative chemisorption, construction of MLIPs

   • W. G. Stark, J. Westermayr, O. A. Douglas-Gallardo, J. Gardner, S. Habershon, R. J. Maurer, Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities, J. Phys. Chem. C, 127, 50, 24168–24182, (2023) [arXiv] [journal]

3. NQCDynamics code:

   • J. Gardner, O. A. Douglas-Gallardo, W. G. Stark, J. Westermayr, S. M. Janke, S. Habershon, R. J. Maurer, NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase, J. Chem. Phys. 156, 174801 (2022) [arXiv] [journal]

BibTeX

@article{stark_nonadiabatic_2025,
  title = {Nonadiabatic reactive scattering of hydrogen on different surface facets of copper},
  author = {Stark, Wojciech G. and Box, Connor L. and Sachs, Matthias and Hertl, Nils and Maurer, Reinhard J.},
  publisher = {Phys. Rev. B},
  volume = {112},
  number = {3},
  doi = {10.1103/h7vd-94pk},
  year = {2025},
  url = {https://link.aps.org/doi/10.1103/h7vd-94pk},
}

@article{stark_machine_2023,
  title = {Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces},
  author = {Stark, Wojciech G. et al.},
  journal = {J. Phys. Chem. C},
  year = {2023},
  volume = {127},
  number = {50},
  pages = {24168–24182},
  doi = {10.1021/acs.jpcc.3c06648}
}

@article{gardner_nqcdynamicsjl_2022,
  title = {{NQCDynamics}.jl: {A} Julia package for nonadiabatic quantum classical molecular dynamics},
  author = {Gardner, James et al.},
  journal = {J. Chem. Phys.},
  volume = {156},
  number = {17},
  pages = {174801},
  year = {2022},
  doi = {10.1063/5.0089436}
}