Install the package with pip install git+https://github.com/ulissigroup/cluster_mlp.git
An ASE + DEAP implementation of the genetic algorithm framework presented in the following papers:
- GIGA: a versatile genetic algorithm for free and supported clusters and nanoparticles in the presence of ligands (Marc Jäger,Rolf Schäfer and Roy L. Johnston) [https://doi.org/10.1039/C9NR02031D]
- First principles global optimization of metal clusters and nanoalloys (Marc Jäger,Rolf Schäfer and Roy L. Johnston) [https://doi.org/10.1080/23746149.2018.1516514]
- New AuN (N = 27–30) Lowest Energy Clusters Obtained by Means of an Improved DFT–Genetic Algorithm Methodology (Jorge A. Vargas, Fernando Buendía, and Marcela R. Beltrán) [https://doi.org/10.1021/acs.jpcc.6b12848]
Required dependancies:
- Atomic Simulation Environment(ASE) [https://wiki.fysik.dtu.dk/ase/about.html]
- Distributed Evolutionary algorithms in Python(DEAP) [https://deap.readthedocs.io/en/master/index.html]