XtalOpt version r11: An open-source evolutionary algorithm for crystal structure prediction.
Patrick AveryZackary FallsEva ZurekPublished in: Comput. Phys. Commun. (2018)
Keyphrases
- evolutionary algorithm
- open source
- prediction accuracy
- multi objective
- fitness function
- prediction error
- simulated annealing
- differential evolution
- structural information
- multi objective optimization
- open source software
- cloud computing
- probabilistic model
- genetic algorithm
- structural properties
- mutation operator
- function optimization