Training Data, Moment Tensor Potentials and Verification for Mg/Al/Ca

This data is part of a publication.

Data files may be downloaded from EDMOND using the Unpack.ipynb notebook.

Citation

Please cite the following paper, if this data is useful for your work.

@article{poul2025automated,
  title={Automated generation of structure datasets for machine learning potentials and alloys},
  volume={11},
  DOI={10.1038/s41524-025-01669-4},
  number={1},
  journal={npj Computational Materials},
  author={Poul, Marvin and Huber, Liam and Neugebauer, J\"org},
  year={2025},
  month={Jun}
}

Notebooks

Verification

The full test data presented in the manuscript are plotted in Verification.ipynb with some additional graphs.

Training Data

The training set is visualized in Pyiron.ipynb.

Potential Metrics

The fitting metrics of the MTPs are shown in Pyiron.ipynb.

Requirements

To run the Verification.ipynb notebook, install the dependencies in environment-veri.yml with conda.

To run the Pyiron.ipynb notebook, install the dependencies in environment-full.yml with conda.