ABCluster: Download Gallery Stories
ABCluster 2.0 available! This is a MAJOR upgrade!
- For rigidmol-optimizer, ABCluster can study the molecular clusters in an external electric field.
- For isomer and lego, the algorithm to generate initial guesses (thus the search efficiency) have been improved significantly (For example, clashes removing, coarse optimization)!
- isomer and lego has been parallelized for both single and multi-nodes!
- Official support for isomer and lego with DMol3 is provided (Courtesy of Prof. Dr. Lei Ma and Mr. Kai Wang, Tianjin International Center for Nanoparticles and Nanosystems (TICNN), http://ticnn.tju.edu.cn).
Download it immediately!
Get latest binaries and manual (Released on: Aug. 1, 2018)
Get tutorials
- A Presentation Tutorial of ABCluster (Updated for ABCluster 2.0): English; Chinese
- How to Run ABCluster on a Computer Cluster with a Queueing System: English; Chinese
- How to Use ABCluster and GFN-xTB Together: Chinese
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.
What can ABCluster do?
Briefly, ABCluster searches the global as well as the local minima of atomic and molecular clusters.
ABCluster is a software developed by Jun Zhang to perform the global optimization of atomic and molecular 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!
Want to download ABClsuter? Click to Download!
Want to see what kinds of clusters can ABCluster treat? Click Gallery for many beautiful graphs!
Want to see successful stories of ABCluster? Click Stories for many exciting stories!
Copyright and disclaimer
ABCluster is Copyright © 2015-2018 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.
The following codes used by ABCluster have special restrictions:
- libLBFGS
libLBFGS is the C realization of the limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) method. It is Copyright © 2002-2014 Naoaki Okazaki. libLBFGS is distributed under the term of the MIT license.
- Boost
Boost is a set of C++ libraries. It is Copyright © 2004-2006 Joe Coder. Boost is distributed under the Boost Software License, Version 1.0.
Get previous binaries and manual
History
- Version 2.0 (Released on: Aug. 1, 2018): 1) For rigidmol-optimizer, ABCluster can study the molecular clusters in an external electric field. 2) For isomer and lego, the algorithm to generate initial guesses (thus the search efficiency) have been improved significantly (For example, clashes removing, coarse optimization)! 3) isomer and lego has been parallelized for both single and multi-nodes. 4) Official support for isomer and lego with DMol3 is provided (Courtesy of Prof. Dr. Lei Ma and Mr. Kai Wang, Tianjin International Center for Nanoparticles and Nanosystems (TICNN), http://ticnn.tju.edu.cn).
- Version 1.5.1 (Released on: Dec. 18, 2017): 1) Official support for isomer and lego with ORCA, NWChem, and xTB-GFN are provided. 2) The evaluation codes have been optimized.
- Version 1.5 (Released on: Dec. 18, 2016): 1) A component cg-optimizer is added to support the anistropic, coarse-grained particles, including electric multipole interaction and Paramonov-Yaliraki potential. 2) The component rigidmol-optimizer supports 1D, 2D and 3D periodic boundary conditions. 3) New modified Sutton-Chen and extended Lennard-Jones potential are supported. 3) A new keyword surface is added to lego for better supporting surface absorption. 4) The output of isomer and lego are optimized.
- Version 1.4 (Released on: Apr. 5, 2016): 1) The new component lego has been added to support to search by third-party programs for both molecular and atomic clusters. 2) New Tersoff potential is supported.
- Version 1.3 (Released on: Jan. 22, 2016): New algorithm has been introduced. Now the efficiency of multi-component atomic clusters (e.g. Ag14Cu24) has been improved by 100 times!
- Version 1.2 (Released on: Nov. 6, 2015): The interfaces for third-party programs are available! Now ABCluster can do the global optimization with any quantum chemistry programs!
- Version 1.1 (Released on: Oct. 19, 2015): The optimization of Gupta and Sutton-Chen potential is siginificantly improved.
- Version 1.0 (Released on: Oct. 1, 2015): The first released version.
