iciq-tcc/nlopez-group/gnn_eads
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.
GitLab repository with 6 stars and 7 forks.
Language: Python
Topics: Graph Neural Networks, heterogeneous catalysis, pytorch, pytorch_geometric