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

This data is part of a publication currently under submission. If you are interested in using it for your work, please contact us.

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

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.