This project uses attention-based graph neural networks and Monte Carlo simulations (Wang-Landau sampling) to study configurational disordering properties in materials.
If you find this project helpful, please cite it as follows:
@article{Fang24configurational_GNN,
author = {Fang, Zhenyao and Yan, Qimin},
title = {Towards accurate prediction of configurational disorder properties in materials using graph neural networks},
journal = {npj Computational Materials},
volume = {10},
number = {91},
year = {2024}
}