heterogeneous catalysis

Code repository for GAME-Net (Graph-based Adsorption on Metal Energy-neural Network), a graph neural network for predicting the adsorption energy of closed-shell molecules on metal surfaces.

Microkinetic modeling package for heterogeneous catalysis (both thermal and electro-catalytic systems).

Implementation of Adsorbate Chemical-Environment-based Graph Convolution Neural Network (ACE-GCN): framework with the ability to encode atomic configurations comprising of diverse adsorbates, binding locations, coordination environments, and variations in the substrate morphology. This workflow is used to generate and rank surface adsorbate configurations for reactions which are shown to be affected by the presence of high adsorbate surface coverage.