Dataset accompanying the release of the Open MatSciML Toolkit, an open source software for development graph neural networks on the OpenCatalyst project using the Deep Graph Library (DGL). For more details about the Open MatSci ML Toolkit, check the associated open-source repository and paper. Compressed files ~8GB with uncompressed file being ~80 GB.

{"references": ["Chanussot*, L., Das*, A., Goyal*, S., Lavril*, T., Shuaibi*, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. Open catalyst 2020 (oc20) dataset and community challenges. ACS Catalysis, 2021. doi: 10.1021/acscatal.0c04525."]}