Scalable Molecular Simulation of Electrolyte Solutions with Quantum Chemical Accuracy

This repository contains the data and scripts necessary to reproduce the results presented in the paper: "Scalable molecular simulation of electrolyte solutions with quantum chemical accuracy" by Junji Zhang, Joshua Pagotto, Tim Gould, and Timothy T. Duignan.

Contents

• Figs.ipynb: A Jupyter notebook that calculates all key quantities and generates all plots using the raw data found in the Data directory.
• Input Files:
  • CP2K: Contains input files used to generate the training data with CP2K.
  • NequIP: Contains Nequip training config files and trained models.
  • LAMMPS: Contains LAMMPS files to run the NNP-MD simulations.
  • Scripts: Includes various scripts for converting file formats and computing Radial Distribution Functions (RDFs).

Contact

For access to the raw trajectories or if you plan to use this code to run simulations of a new electrolyte (to avoid redundant calculations), please contact Tim Duignan at tim@duignan.net.

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Feel free to reach out with any questions or for further assistance.

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Acknowledgements

We appreciate the contributions of all authors and collaborators in this research project.

License

This project is licensed under the MIT License - see the LICENSE file for details.