XinjianOUYANG / circumventing_data_imbalance_magmom_predictions

This repository houses all the code and data that should allow for the reproduction of the results in the paper: "Circumventing Data Imbalance in Magnetic Ground State Data for Magnetic Moment Predictions"

Circumventing Data Imbalance in Magnetic Ground State Data for Magnetic Moment Predictions

This repository houses all the code and data that should allow for the reproduction of the results in the paper: "Circumventing Data Imbalance in Magnetic Ground State Data for Magnetic Moment Predictions"

Usage

In order to be able to run the code, the packages in the magmom_env.yml need to be installed. The code has been tested for this specific set of versions only.

It is also important to mention that one needs to have a PYTHONPATH environment pointing to the bleeding edge of the open catalyst repo with the slight modifications (Figure S2 of the Supplementary Information (SI)) to the Gemnet OC model.

export PYTHONPATH="/path/to/code/with/tweaked_gemnet_oc:$PYTHONPATH"

Citation

If you use this codebase in your work, please consider citing:

@article{magmom_imbalance2023,
title = {Circumventing Data Imbalance in Magnetic Ground State Data for Magnetic Moment Predictions},
author = {Rohan Yuri Sanspeur and John R. Kitchin},
journal = {in preparation},
year = {2023},
}