heterogeneous-catalysis

There are 4 repositories under heterogeneous-catalysis topic.

  • LopezGroup-ICIQ/care

    Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quantification-based DFT-trained graph neural network.

    Language:Python22213

  • AdeeshKolluru/AdsorbDiff

    [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion

    Language:Python9200

  • andrewjarkwahwong/dft-electrocatalysis-Janik

    Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group

    Language:Jupyter Notebook2100

  • gtbriel/CatS

    1