XtalOpt: An open-source evolutionary algorithm for crystal structure prediction.

David C. Lonie Eva Zurek

Published in: Comput. Phys. Commun. (2011)

Keyphrases

evolutionary algorithm
open source
multi objective
evolutionary computation
prediction accuracy
prediction model
structural properties
prediction error
multiscale
optimization problems
differential evolution
complex structures
database
open source software
graph structure
metadata
artificial intelligence
data sets