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"
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"
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},
}