TSASE

TSASE is used for saddle search. setup.py version string 1.0.

Versions

Registry pins for this code.

Role	Ref	Commit	Source
saddle search	master	98aac60b5d99	https://github.com/henkelmangroup/tsase

Version history

TSASE on Lennard-Jones 38. Each point is one recorded version of one method. Versions run left to right in numeric order. PAR-2 is omitted where that row has none. No line is drawn across a missing value. PDF.

Best cost

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.

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.

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.

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.

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.

Results

Ranked rows for this code, one version and one method on each row. PAR-2 counts a finished run as the calls it used and a failed run as twice the cap. An archived row shows the average it published, and its PAR-2 applies that rule to the failures the entry records. Scoring rules.

Every ranked row for this code. Select a column heading to sort.

Suite	Problem	Row	Family	Family rank	Unit	PAR-2	Published	Median calls	Mean calls	Hessians	FD calls	Failures	Runs
Double-ended saddle search	LJ38 double-ended saddle	TSASE (1.0) · CI-NEB	Band / NEB	15	force calls	3119.56		1833	1726.98	0	0	crash 0, divergence 7, cap 17, wrong_stationary 0	50
Double-ended saddle search	LJ38 double-ended saddle	TSASE (1.0) · NEB	Band / NEB	20	force calls	5000		1633	1652.86	0	0	crash 0, divergence 36, cap 14, wrong_stationary 0	50
Double-ended saddle search	Lennard-Jones 38 transition-state separation	TSASE (1.0) · CI-NEB	Band / NEB	19	force calls	451753		10000	9690.35	0	0	crash 0, divergence 1, cap 43, wrong_stationary 2	51
Double-ended saddle search	Lennard-Jones 38 transition-state separation	TSASE (1.0) · NEB	Band / NEB	22	force calls	500000		10000	9720.22	0	0	crash 0, divergence 3, cap 44, wrong_stationary 4	51
Double-ended saddle search	Pt heptamer island	TSASE (1.0) · CI-NEB	Band / NEB	17	force calls	2524.53		564	639.61	0	0	crash 0, divergence 20, cap 1, wrong_stationary 0	59
Double-ended saddle search	Pt heptamer island	TSASE (1.0) · NEB	Band / NEB	20	force calls	6000		543	788.746	0	0	crash 0, divergence 56, cap 3, wrong_stationary 0	59
Harmonic transition state theory	Pt heptamer island	TSASE · quenchDimer+neb-QM	Band / NEB	1	force calls		293200		293200	0	0	not recorded	10
Harmonic transition state theory	Pt heptamer island	TSASE · Dimer-QM rotation: max=50, tol=5	Minimum mode	9	force calls		3.239e+06		3.239e+06	0	0	not recorded	4
Harmonic transition state theory	Pt heptamer island	TSASE · alphaDimer-QM	Minimum mode	10	force calls		1.908e+07		1.908e+07	0	0	not recorded	1
Lowest eigenvector	Lennard-Jones 38	TSASE (410) · tsase-lanczos	Minimum mode	2	force calls	25	25		25	0	0	0 failed	200
Lowest eigenvector	Lennard-Jones 38	TSASE (408) · tsase-dimer-bfgs	Minimum mode	8	force calls	27	27		27	0	0	0 failed	200
Lowest eigenvector	Lennard-Jones 38	TSASE (408) · tsase-dimer-cg	Minimum mode	13	force calls	29	29		29	0	0	0 failed	200
Lowest eigenvector	Lennard-Jones 38	TSASE (1.0) · SSDimer	Minimum mode	19	force calls	2420.61		233	267.945	0	0	crash 0, divergence 22, cap 0, wrong_stationary 0	200
Minimization	Lennard-Jones 38 clusters	tsase-SDLBFGS maxstep=0.1 optimizer='maxatom'	Minimizers	4	force calls	166	166		166	0	0	0 failed	1000
Minimization	Lennard-Jones 38 clusters	TSASE (1.0) · SDLBFGS	Minimizers	15	force calls	257.2		169	177.96	0	0	crash 0, divergence 0, cap 0, wrong_stationary 4	1000
Minimization	Lennard-Jones 38 clusters	TSASE (1.0) · MDMin	Minimizers	71	force calls	20000		10000	10000	0	0	crash 0, divergence 0, cap 1000, wrong_stationary 0	1000
Minimization	Morse bulk	tsase-SDLBFGS maxstep=0.1 optimizer='maxatom'	Minimizers	4	force calls	19	19		19	0	0	0 failed	100
Minimization	Morse bulk	TSASE (1.0) · SDLBFGS	Minimizers	61	force calls	17606.4		50	50.37	0	0	crash 0, divergence 0, cap 0, wrong_stationary 88	100
Nudged elastic band	Pt heptamer island	TSASE (1.0) · CI-NEB	Band / NEB	11	force calls per band	1521.15		1427	1521.15	0	0	crash 0, divergence 0, cap 0, wrong_stationary 0	13
Nudged elastic band	Pt heptamer island	TSASE (1.0) · NEB	Band / NEB	13	force calls per band	20000		1459	1521.77	0	0	crash 0, divergence 13, cap 0, wrong_stationary 0	13
Transition state optimization	Lennard-Jones 38	TSASE (1.0) · SSDimer	Minimum mode	14	force calls	20000		10000	10000	0	0	crash 0, divergence 0, cap 200, wrong_stationary 0	200
Transition state optimization	Pt heptamer island	TSASE (1.0) · SSDimer	Minimum mode	12	force calls	1144.31		892	1144.31	0	0	crash 0, divergence 0, cap 0, wrong_stationary 0	49