Optimized crystallographic graph generation for material science

Github repository

This article presents a Python package for generating graphs of periodic materials on a GPU. The package is compatible with pytorch.

How to cite

@article{DBLP:journals/corr/abs-2307-05380,
    author       = {Astrid Klipfel and Ya{\"{e}}l Fr{\'{e}}gier and Adlane Sayede and Zied Bouraoui},
    title        = {Optimized Crystallographic Graph Generation for Material Science},
    booktitle    = {Proceedings of the Thirty-Second International Joint Conference on Artificial Intelligence, {IJCAI} 2023, 19th-25th August 2023, Macao, SAR, China},
    year         = {2023},
}