Table 2. Frequently used GO algorithm for chemical structure optimization and their representative software package.

GO algorithm	software package
genetic algorithm	USPEX,25 XtalOpt,26 BCGA,27,28 BPGA,29 GA module of ASE,30,31 HAGA,32 GOFEE33
differential evolution	PDECO34
covariance matrix adaptation evolution strategy (CMA-ES)	Clinamen35
stochastic surface walking (SSW)	LASP36
particle swarm optimization	CALYPSO37
artificial bee colony	NWPEsSe,38 ABCluster39
basin and minima hopping	TGMin,40 Basin and Minima Hopping module of ASE31
Bayesian optimization	BOSS,41 BASC42