README.rst

Catalyst Structure Optimization

Catalyst structure optimization using kinetic Monte Carlo and machine learning. It is applied to a model system of NH3 decomposition on NiPt.

Dependencies

• Atomic simualtion environment : Data structures for molecular structures and file IO.
• scikit-learn : Used for neural network
• NetworkX : Handles graph theroy tasks such as node attributes and subgraph isomorphisms.
• Zacros-Wrapper : Used to build the lattice and run KMC simulations for NH3 decomposition.

Publications

• M. Núñez and D.G Vlachos, “Multiscale Modeling Combined with Active Learning for Microstructure Optimization of Bifunctional Catalysts” Industrial and Engineering Chemistry Research 58(15), 6146 (2019).

Developers

• Marcel Nunez ([email protected])