SOAP and MTP as Machine-learned Alloy Models Paper

This repository stores the data and machine-learned models for the AgPd system as published in Machine-Learned Interatomic Potentials for Alloys.

Potentials

• gap: has the final GAP model (mb.xml) from the paper, the XYZ training file used to create it as well as the bash jobfile to execute with GAP parameters. This allows the potential to be recreated independently.
• mtp: has the final MTP model (final.mtp) used in the paper. The CFG file used by the mlp source code is there as well with the bash jobfile needed to recreate the potential.

Phonons

The frozen phonon configurations needed to generate the phonon plots are in the phonons folder. For each one, we have the XYZ file of DFT calculations, the resulting FORCE_CONSTANTS file as well as the disp.yaml and band.yaml files produced by phonopy.

Data

The data folder has XYZ files for all the additional data created during the project for validation or discovery.

• bcc.xyz has 775 enumerated BCC configurations selected IID within the Cluster Expansion basis.
• fcc.xyz has 775 enumerated FCC configurations selected IID within the Cluster Expansion basis.
• pathway.xyz has the 11 images for the transition pathway discussed in the paper.
• unrelaxed.xyz has 65 unrelaxed enumerated structures that are seeds for the phonon calculations.
• relaxed.xyz has the relaxed versions of unrelaxed.xyz.