Open MatSci ML Toolkit - DGL Graphs for OpenCatalyst IS2RE Task (OC20)
Santiago Miret, Kin Long Kelvin Lee · Zenodo (CERN European Organization for Nuclear Research) · 2022
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.