Transition state optimization

Transition state optimization compares 3 problems.

• H2 dissociation on a fixed Cu substrate
• Lennard-Jones 38
• Pt heptamer island

Problems3

Codes9

Charts

A shorter bar is a lower cost on a log scale shared by the codes of this problem.

A shorter bar is a lower cost on a log scale shared by the codes of this problem.

SVG file

Transition state optimization best ranked cost. Select the plot for the full SVG.

Leaderboard

An archived row is ranked by its PAR-2 when its entry counts its failures, and otherwise by the average it published.

A shorter bar is a lower cost on the log scale for that problem. Select a column heading to sort.

Rank	Problem	Code	Best	Median	Success	PAR-2
1	Lennard-Jones 38	Sella	68.74	69.145	100.0%	68.74
2	Lennard-Jones 38	OPTIM	145	145	100.0%	145
3	Lennard-Jones 38	pele	192	192	100.0%	192
4	Lennard-Jones 38	Eon svn	237	306.89	100.0%	237
5	Lennard-Jones 38	eOn	280.33	2102.72	100.0%	280.33
6	Lennard-Jones 38	OptKing	7030.36	7363.89	66.5%	7030.36
7	Lennard-Jones 38	rgsaddle	7803.19	19418.8	63.0%	7803.19
8	Lennard-Jones 38	pARTn	20000	20000	0.0%	20000
9	Lennard-Jones 38	TSASE	20000	20000	0.0%	20000
1	Pt heptamer island	Sella	53	63.6429	100.0%	53
2	Pt heptamer island	OPTIM	71	71	100.0%	71
3	Pt heptamer island	pele	88	88	100.0%	88
4	Pt heptamer island	Eon svn	106	115.48	100.0%	106
5	Pt heptamer island	eOn	108.796	135.408	100.0%	108.796
6	Pt heptamer island	rgsaddle	223.898	6505.47	100.0%	223.898
7	Pt heptamer island	OptKing	1059.98	1060.31	100.0%	1059.98
8	Pt heptamer island	TSASE	1144.31	1144.31	100.0%	1144.31
9	Pt heptamer island	pARTn	1970.22	1970.22	91.8%	1970.22

Problems

Problems in this suite.

Problem	System	Atoms	Runs
H2 dissociation on a fixed Cu substrate	CuH2	—	4
Lennard-Jones 38	Lennard-Jones	38	200
Pt heptamer island	Morse	343	49

A dash means the problem file does not state an atom count.