Li Xiwen

This repository hosts pretrained EdenGNN checkpoints and reference configuration files associated with the paper Efficient equivariant framework for universal charge density prediction. EdenGNN (Equivariant Density Graph Neural Network) predicts charge densities from atomic structures and can be coupled with downstream DFT workflows for electronic-structure calculations. The config.yaml files stored in this repository are for reference only. They are not plug-and-play configuration files and must be modified based on the user's own environment before use. In particular, users should update paths, software-specific templates, dataset locations, checkpoint paths, output directories, and…