Table 1 Benchmark tests using crystal structure prediction algorithms COPEX and USPEX applied to different systems at ambient pressure.

System	Algorithm	N_pop	N_gen	P_ran	N_sam	N_com
W–Cr–B	COPEX1	100	171	35 ± 6	19879	5
	COPEX2	100	173	35 ± 5	20133	5
	USPEX1	100	178	35 ± 7	20186	0
	USPEX2	100	180/275	35 ± 3	20150/30053	0/1
	M-USPEXs	100	179	35 ± 6	20168	2
Mg–Si–O	COPEX	100	32	35 ± 4	3471	1
	USPEX1	100	34	35 ± 4	3452	0
	USPEX2	100	34	35 ± 2	3491	0
	M-USPEXs	100	34	35 ± 4	3571	0
Hf–Ta–C	COPEX	120	163	35 ± 5	21400	10
	USPEX1	120	167	35 ± 5	21769	2
	USPEX2	120	171	35 ± 6	21635	1
	M-USPEXs	120	167	35 ± 5	21711	5

N_pop, N_gen, P_ran(%), N_sam, and N_com refer to the population size per generation, generation size in every single search, percentage of structures generated randomly, total number of sampled structures, and the number of predicted ternary compounds in each system. All calculations were performed at ambient pressure. Structures with up to 40 atoms in the primitive cell are considered.

Quick links

Search