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1. inv-design inv-design Public

   GNN property predictor -> molecular generator

   Python 5 2

2. p2ptrans p2ptrans Public

   An algorithm to match crystal structures atom-to-atom

   Python 52 8

3. VaspGibbs VaspGibbs Public

   A simple way to calculate Gibbs free energy from Vasp calculations

   Python 55 8

4. NRC-Mila/OBELiX NRC-Mila/OBELiX Public

   A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes

   Python 13 3