ACAT: Alloy Catalysis Automated Toolkit

Welcome to ACAT documentation!

ACAT is a Python package for atomistic modelling of metal or alloy catalysts used in heterogeneous catalysis. The package is based on automatic identifications of adsorption sites and adsorbate coverages on surface slabs and nanoparticles. Synergized with ASE, ACAT provides useful tools for building atomistic models of alloy catalysts with and without adsorbates. The goal is to automate workflows so that the structure generations can be readily adapted in a high-throughput screening.

ACAT has been developed by Shuang Han at the Section of Atomic Scale Materials Modelling, Department of Energy Conversion and Storage, Technical University of Denmark (DTU) in Lyngby, Denmark. The development is hosted on gitlab.

Using ACAT

If you find ACAT useful in your research, please cite

[1] S. Han, S. Lysgaard, T. Vegge & H. A. Hansen (in preparation).

If you use ACAT’s modules related to symmetric nanoalloy, please also cite:

[2] S. Han, G. Barcaro, A. Fortunelli et al. Unfolding the structural stability of nanoalloys via symmetry-constrained genetic algorithm and neural network potential. npj Comput. Mater. 8, 121 (2022).


The ACAT code is developed as part of the project BIKE: BImetallic catalysts Knowledge-based development for Energy applications. The BIKE project has received funding from the European Union’s Horizon 2020 Research and Innovation programme under the Marie Skłodowska-Curie Action – International Training Network (MSCA-ITN), grant agreement 813748

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