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ABCluster 3.1 available! Several useful functions are added!

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Get latest binaries and manual (Released on: May 25, 2022)

Citation

When you use ABCluster in your work, I will appreciate you if you can cite the following publications:

Zhang, J.; Dolg, M. ABCluster: The Artificial Bee Colony Algorithm for Cluster Global Optimization. Phys. Chem. Chem. Phys. 2015, 17, 24173-24181.

Zhang, J.; Dolg, M. Global Optimization of Rigid Molecular Clusters by the Artificial Bee Colony Algorithm. Phys. Chem. Chem. Phys. 2016, 18, 3003-3010.

If you use the automatic atom typing algorithm with graph representation learning in topgen, please cite:

Zhang, J. Atom Typing Using Graph Representation Learning: How Do Models Learn Chemistry? J. Chem. Phys. 2022, 156, 204108.

A review of state-of-the-art global optimization theory and applications is highly recommended:

Zhang, J.; Glezakou, V.-A. Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges. Int. J. Quantum Chem. 2021, 121, e26553.

What can ABCluster do?

Briefly, ABCluster searches the global as well as the local minima of flexible molecules and clusters.

ABCluster is a software developed by Jun Zhang to perform the global optimization and conformation search of molecules and clusters with the so-called "atificial bee colony" (ABC) algorithm. ABC is an unbiased, population-based, swarm-intelligence global optimization algorithm. The software searches the global minimum of a cluster by mimicing the foraging behavior of honey bee colonies. Don't worry if you are not familiar with it, since ABCluster is a black-box software, you can perform a global optimization readily without any knowledge about heuristic algorithms. Therefore you can completely focus on the chemical problem!

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Would like to see what kinds of molecules and clusters can ABCluster treat? Click Gallery for many beautiful graphs!

Would like to see successful stories of ABCluster? Click Stories for many exciting stories!

Copyright and disclaimer

ABCluster is Copyright © 2015-2022 Jun Zhang. ABCluster is free of charge to non-profit academic use. The use of ABCluster in commercial packages is not allowed without a prior written commercial license agreement.

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About NWPEsSe

NWPEsSe is a flexible and efficient software to search global minimum of potential energy surface in computational chemistry problems. Please refer to Github for details.

Download: Github

Reference:

Zhang, J.; Glezakou, V.-A.; Rousseau, R.; Nguyen, M.-T. NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems. J. Chem. Theory Comput. 2020, 16, 3947-3958.

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