Asparagus Documentation

This is the documentation of the Asparagus project. Asparagus is a python package that allows you to create a machine learning potential energy surface from sampling to production.

Contents:

Installation

Please check out the Installation section for further information.

Getting Started

Please check the Tutorials or Examples section

Configuration File

Check out the Configuration File Structure section for further information.

Api Documentation

API

About

Please check out the About section for further information.

Note

This project is under active development.

How to cite

If you find this work useful in your research, please cite it as:

@article{asparagus_cpc,
         title = {Asparagus: A toolkit for autonomous, user-guided construction of machine-learned potential energy surfaces},
         author = {Kai Töpfer and Luis Itza Vazquez-Salazar and Markus Meuwly},
         journal = {Computer Physics Communications},
         volume = {308},
         pages = {109446},
         year = {2025},
         issn = {0010-4655},
         doi = {https://doi.org/10.1016/j.cpc.2024.109446},
         url = {https://www.sciencedirect.com/science/article/pii/S0010465524003692},
         keywords = {Machine learning, Neural networks, Potential energy surfaces},
        }