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1. inv-design inv-design Public

   GNN property predictor -> molecular generator

   Python 27 6

2. p2ptrans p2ptrans Public

   An algorithm to match crystal structures atom-to-atom

   Python 53 8

3. VaspGibbs VaspGibbs Public

   A simple way to calculate Gibbs free energy from Vasp calculations

   Python 60 7

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 37 9

5. igrega348/CO2-catalysis igrega348/CO2-catalysis Public

   CO2 catalysis project with Mila and UBC

   Jupyter Notebook 3 2

6. chemicallyGeeky/OCdataset_analysis_for_HER_OER chemicallyGeeky/OCdataset_analysis_for_HER_OER Public

   Scripts for the paper 'Adsorption energies are necessary but not sufficient to identify good catalysts'.

   Python 2