ASE

ASE is used for minimization and saddle search. Atomic Simulation Environment 3.29.0.

Versions

Registry pins for this code.
Role	Ref	Commit	Source
minimization and saddle search	3.29.0	f27c0005ae6a	https://gitlab.com/ase/ase

Version history

ASE on Lennard-Jones 38 clusters. 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.

ASE on Morse bulk. 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.

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	Failures	Runs
Double-ended saddle search	LJ38 double-ended saddle	ASE (3.29.0) · NEB-FIRE	Band / NEB	18	force calls	4912.84		2501	2463.82	crash 0, divergence 0, cap 49, wrong_stationary 0	50
Double-ended saddle search	Lennard-Jones 38 transition-state separation	ASE (3.29.0) · NEB-FIRE	Band / NEB	18	force calls	444244		40001	38362.8	crash 0, divergence 0, cap 45, wrong_stationary 0	51
Double-ended saddle search	Pt heptamer island	ASE (3.29.0) · NEB-FIRE	Band / NEB	8	force calls	926.475		707	875.712	crash 0, divergence 1, cap 0, wrong_stationary 0	59
Global optimization	Lennard-Jones 75	ASE (3.29.0) · BasinHopping	Basin hopping / global	4	force calls	2e+06		1e+06	1e+06	crash 0, divergence 0, cap 200, wrong_stationary 0	200
Minimization	Lennard-Jones 38 clusters	ASE (3.6.1) · L-BFGS M=5 maxstep=0.2	Minimizers	20	force calls	374.645	355		355	1 failed, class not recorded	1000
Minimization	Lennard-Jones 38 clusters	ASE (3.6.0) · L-BFGS Line Search M=5 maxstep=0.2	Minimizers	21	force calls	417	417		417	0 failed	1000
Minimization	Lennard-Jones 38 clusters	ase-BFGS maxstep=0.1	Minimizers	23	force calls	482.537	463		463	1 failed, class not recorded	1000
Minimization	Lennard-Jones 38 clusters	ASE (3.29.0) · LBFGS	Minimizers	24	force calls	532.882		257	344.881	crash 0, divergence 0, cap 7, wrong_stationary 6	1000
Minimization	Lennard-Jones 38 clusters	ASE (3.29.0) · BFGSLineSearch	Minimizers	26	force calls	580.893		551	561.466	crash 0, divergence 0, cap 0, wrong_stationary 1	1000
Minimization	Lennard-Jones 38 clusters	ASE (3.6.0) · FIRE	Minimizers	31	force calls	656	656		656	0 failed	1000
Minimization	Lennard-Jones 38 clusters	ASE (3.29.0) · BFGS	Minimizers	34	force calls	706.622		414.5	489.938	crash 0, divergence 0, cap 3, wrong_stationary 11	1000
Minimization	Lennard-Jones 38 clusters	ASE (3.29.0) · PreconLBFGS	Minimizers	37	force calls	728.405		652.5	690.119	crash 0, divergence 0, cap 0, wrong_stationary 2	1000
Minimization	Lennard-Jones 38 clusters	ASE (3.29.0) · FIRE	Minimizers	41	force calls	802.368		604	706.005	crash 0, divergence 0, cap 0, wrong_stationary 5	1000
Minimization	Lennard-Jones 38 clusters	ASE (3.29.0) · PreconFIRE	Minimizers	47	force calls	1850.86		1562	1816.59	crash 0, divergence 0, cap 0, wrong_stationary 2	1000
Minimization	Lennard-Jones 38 clusters	ase-Precon-LBFGS maxstep=0.1	Minimizers	54	force calls	2686	2686		2686	0 failed	1000
Minimization	Lennard-Jones 38 clusters with Gaussian force noise	ASE (3.29.0) · LBFGS	Minimizers	9	force calls	396.55		256.5	326.761	crash 0, divergence 0, cap 5, wrong_stationary 1	1000
Minimization	Lennard-Jones 38 clusters with Gaussian force noise	ASE (3.29.0) · BFGS	Minimizers	10	force calls	555.614		417	496.044	crash 0, divergence 0, cap 4, wrong_stationary 1	1000
Minimization	Lennard-Jones 38 clusters with Gaussian force noise	ASE (3.29.0) · FIRE	Minimizers	16	force calls	802.384		604	706.021	crash 0, divergence 0, cap 0, wrong_stationary 5	1000
Minimization	Morse bulk	ASE (3.29.0) · BFGSLineSearch	Minimizers	9	force calls	28.91		28	28.91	crash 0, divergence 0, cap 0, wrong_stationary 0	100
Minimization	Morse bulk	ase-PreconLBFGS maxstep=0.1	Minimizers	11	force calls	34	34		34	0 failed	100
Minimization	Morse bulk	ASE (3.29.0) · PreconODE12r	Minimizers	15	force calls	41.78		44	41.78	crash 0, divergence 0, cap 0, wrong_stationary 0	100
Minimization	Morse bulk	ASE (3.29.0) · BFGS	Minimizers	22	force calls	53.36		54	53.36	crash 0, divergence 0, cap 0, wrong_stationary 0	100
Minimization	Morse bulk	ASE (3.29.0) · LBFGS	Minimizers	23	force calls	53.36		54	53.36	crash 0, divergence 0, cap 0, wrong_stationary 0	100
Minimization	Morse bulk	ASE (3.6.0) · ase-lbfgs	Minimizers	24	force calls		53.8		53.8	not recorded	100
Minimization	Morse bulk	ASE (3.29.0) · PreconLBFGS	Minimizers	30	force calls	59.83		44	59.83	crash 0, divergence 0, cap 0, wrong_stationary 0	100
Minimization	Morse bulk	ASE (3.29.0) · FIRE	Minimizers	41	force calls	113.36		112	113.36	crash 0, divergence 0, cap 0, wrong_stationary 0	100
Minimization	Morse bulk	ASE (3.6.0) · ase-fire	Minimizers	46	force calls		147.47		147.47	not recorded	100
Minimization	Morse bulk	ASE (3.29.0) · PreconFIRE	Minimizers	52	force calls	363.32		371	363.32	crash 0, divergence 0, cap 0, wrong_stationary 0	100
Nudged elastic band	Pt heptamer island	ASE (3.29.0) · NEB-FIRE	Band / NEB	3	force calls per band	606.923		618	606.923	crash 0, divergence 0, cap 0, wrong_stationary 0	13