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List of useful software repositories and libraries related to Geometric GNNs:

  • Open MatSci ML: a broad multi-task benchmark for solid-state materials modelling.
  • e3nn: to create equivariant GNNs.
  • Geom3D: a platform for geometric modeling on 3D structures.
  • Open Catalyst Project: specific task but contains the code of several models.
  • SchNetPack: toolbox for the development and application of DL models to property prediction tasks on molecules and materials.
  • Geometric GNN dojo: to evaluate the expressive power of Geometric GNNs.
  • FAENet
  • SphereNet
  • MegNet

Data-related libraries:

  • networkx: to generate ab-initio crystal structures
  • PyG and DGL: generic DL libraries.
  • Pyxtal: to generate ab-initio crystal structures
  • Jarvis: for atomistic data-driven materials design.