Density Functional Contrastive Learning

This package implements the Density Functional Contrastivce Learning (DFCL) framework proposed in the paper Incorporation of density scaling constraint in density functional design via contrastive representation learning .

Prerequisites

• PyTorch
• pymatgen
• PyTorch Lightning

How to cite

If you are using DFCL for your research, please cite as the following:

@misc{gong2022incorporation,
    title={Incorporation of density scaling constraint in density functional design via contrastive representation learning},
    author={Weiyi Gong and Tao Sun and Hexin Bai and Shah Tanvir ur Rahman Chowdhury and Peng Chu and Anoj Aryal and Jie Yu and Haibin Ling and John P. Perdew and Qimin Yan},
    year={2022},
    eprint={2205.15071},
    archivePrefix={arXiv},
    primaryClass={physics.chem-ph}
}