crystaluntagged800K

CrysGNN: Un-tagged Crystal Dataset (AAAI-2023). This repo contains 800K untagged crystal graph data introduced in CrysGNN paper. In this paper, authors curated around 800K untagged crystal graph data from two popular materials databases, Materials Project (MP) and OQMD, to pre-train CrysGNN model. Details of the dataset is given below.

Contact

If you have any query about the dataset, please contact me at kishalaydas@kgpian.iitkgp.ac.in

How to cite

If you are using CrysGNN or this dataset, please cite our work as follow :

@article{
}