Pt heptamer island

SystemMorse Pt
Atoms343
Runs13
Cap10000 force calls

The main metric is Force calls. Scoring rules.

Charts

Success rate on Pt heptamer island, in rank order. The rate is the share of runs that finished. 5 ranked rows did not record a success rate and are not drawn.
Success rate on Pt heptamer island, in rank order. The rate is the share of runs that finished. 5 ranked rows did not record a success rate and are not drawn. PDF.
Dolan-Moré profile for Band / NEB on Pt heptamer island. The curve is the fraction of starts whose cost is at most tau times the best finite cost in this family. Tau is 1, 2, 4, 8, and 16. An unsolved start stays in the denominator and does not cross a finite tau. Dolan, E. D. and Moré, J. J., Math. Program. 91:201-213, 2002. Colored lines are the six largest areas. The other curves are gray.
Dolan-Moré profile for Band / NEB on Pt heptamer island. The curve is the fraction of starts whose cost is at most tau times the best finite cost in this family. Tau is 1, 2, 4, 8, and 16. An unsolved start stays in the denominator and does not cross a finite tau. Dolan, E. D. and Moré, J. J., Math. Program. 91:201-213, 2002. Colored lines are the six largest areas. The other curves are gray. PDF.
Dolan-Moré profile for Connect / double-ended on Pt heptamer island. The curve is the fraction of starts whose cost is at most tau times the best finite cost in this family. Tau is 1, 2, 4, 8, and 16. An unsolved start stays in the denominator and does not cross a finite tau. Dolan, E. D. and Moré, J. J., Math. Program. 91:201-213, 2002. Colored lines are the six largest areas. The other curves are gray.
Dolan-Moré profile for Connect / double-ended on Pt heptamer island. The curve is the fraction of starts whose cost is at most tau times the best finite cost in this family. Tau is 1, 2, 4, 8, and 16. An unsolved start stays in the denominator and does not cross a finite tau. Dolan, E. D. and Moré, J. J., Math. Program. 91:201-213, 2002. Colored lines are the six largest areas. The other curves are gray. PDF.
Force calls on each recorded start for Pt heptamer island. The box is the quartiles of those counts. A blue point is a success and a vermillion cross is a recorded failure (26). The horizontal position is the recorded count. The vertical offset only keeps marks from covering one another.
Force calls on each recorded start for Pt heptamer island. The box is the quartiles of those counts. A blue point is a success and a vermillion cross is a recorded failure (26). The horizontal position is the recorded count. The vertical offset only keeps marks from covering one another. PDF.
eOn on Pt heptamer island. 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.
eOn on Pt heptamer island. 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.
Performance profile for Pt heptamer island00.51124816Cost ratioFraction of startseOn (develop f6817b53) (3.6.0) · CGeOn ((develop 500350d9) · FIRE) · FIREEon svn (r2549) · FIREgeodesic (1.0.0) · CI-NEB geodesicrgsaddle (0.2.2) · CI-NEBrgsaddle (0.2.2) · OCI-NEBEon svn (r2549) · CGrgsaddle (0.2.2) · CI-NEB energy-weightedrgsaddle (0.2.2) · IDPP CI-NEBrgsaddle (0.2.2) · S-IDPP CI-NEBeOn ((develop 500350d9) · CG) · CGeOn ((develop 500350d9) · QuickMin) · QuickMinEon svn (r2549) · QuickMinLAMMPS (30 Sep 2026) · CI-NEB-fireTSASE (1.0) · CI-NEBeOn (3.6.0) · LBFGSLAMMPS (30 Sep 2026) · CI-NEB-quickminrgsaddle (0.2.2) · NEBTSASE (1.0) · NEBgeodesic (1.0.0) · CI-NEB-LBFGS geodesiceOn ((develop 500350d9) · LBFGS) · LBFGSEon svn (r2549) · LBFGSgeodesic (1.0.0) · NEB-FIRE geodesicASE (3.29.0) · NEB-FIRECOMPASS (1.0.0) · COMPASS
Performance profile. Higher means more starts solved within that cost ratio. Colored lines are the six largest areas. Thin lines are the other 19.
  • geodesic (1.0.0) · CI-NEB-LBFGS geodesic
  • eOn ((develop 500350d9) · LBFGS) · LBFGS
  • Eon svn (r2549) · LBFGS
  • geodesic (1.0.0) · NEB-FIRE geodesic
  • ASE (3.29.0) · NEB-FIRE
  • COMPASS (1.0.0) · COMPASS
Cost distribution for Pt heptamer island048318.923 to 635.687: 6635.687 to 1267.07: 111267.07 to 2525.56: 42525.56 to 5034.02: 25034.02 to 10034: 010034 to 20000: 2318.92320000
Cost distribution of 25 ranked rows. Logarithmic bins, from 318.923 to 20000.

Performance profile SVG Cost and success SVG

Performance profile for Pt heptamer island
Performance profile. Select the plot for the full SVG.
Cost and success for Pt heptamer island
Cost and success. Select the plot for the full SVG.
Best cost for Pt-heptamerPt-heptamer10²10³10⁴cost (force calls, log scale)geodesic: 318.923geodesic318.923eOn: 319.538eOn319.538Eon svn: 336.769Eon svn336.769COMPASS: 561.462COMPASS561.462ASE: 606.923ASE606.923rgsaddle: 732.462rgsaddle732.462LAMMPS: 1398.46LAMMPS1398.46TSASE: 1521.15TSASE1521.15
A shorter bar is a lower cost on a log scale shared by the codes of this problem.

Leaderboard

A shorter bar is a lower cost on the log scale for that problem. Select a column heading to sort.
RankCodeBestMedianSuccessPAR-2
1 geodesic 318.923 543.538 100.0% 318.923
2 eOn 319.538 934.308 100.0% 319.538
3 Eon svn 336.769 804.154 100.0% 336.769
4 COMPASS 561.462 561.462 100.0% 561.462
5 ASE 606.923 606.923 100.0% 606.923
6 rgsaddle 732.462 748.231 100.0% 732.462
7 LAMMPS 1398.46 2408.08 100.0% 1398.46
8 TSASE 1521.15 10760.6 100.0% 1521.15

The tables below list every ranked row, by method family and overall.

eOn band rows are not yet on the harness counter.

A run short of the full set, or a run that is not the stock method, stays off the ranked table.

Files with no per-start harness record stay off the ranked table.

These archived rows rank on the value each one published, which leaves out any failure. The failure rule has no score for them, for the reason given with each.

  • eOn (r2090) · eon-lbfgs (the entry records no failure count)
  • Gman (r235) · GL-BFGS(Hess) (the entry records no failure count)
  • Gman (r235) · FIRE (the entry records no failure count)
  • eOn (r2090) · eon-fire (the entry records no failure count)
  • Gman (r235) · GL-BFGS(line) (the entry records no failure count)
  • Gman (r235) · L-BFGS(line) (the entry records no failure count)
  • Gman (r235) · CG (the entry records no failure count)
  • eOn (r2090) · eon-cg (the entry records no failure count)
  • eOn (r2090) · eon-qm (the entry records no failure count)
  • Gman (r235) · QM (the entry records no failure count)
  • Gman (r235) · L-BFGS(Hess) (the entry records no failure count)
  • Gman (r235) · SD (the entry records no failure count)

Band / NEB

Band / NEB. One row is one code, one version, and one method. A lower cost is better. 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. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate.
RankRowCostUnitHessiansFD callsRuns
1geodesic (1.0.0) · CI-NEB-LBFGS geodesic318.923force calls per band0013
2geodesic (1.0.0) · NEB-FIRE geodesic543.538force calls per band0013
3ASE (3.29.0) · NEB-FIRE606.923force calls per band0013
4rgsaddle (0.2.2) · S-IDPP CI-NEB732.462force calls per band0013
5rgsaddle (0.2.2) · IDPP CI-NEB735.538force calls per band0013
6rgsaddle (0.2.2) · CI-NEB736.769force calls per band0013
7rgsaddle (0.2.2) · CI-NEB energy-weighted759.692force calls per band0013
8rgsaddle (0.2.2) · OCI-NEB760.769force calls per band0013
9geodesic (1.0.0) · CI-NEB geodesic762.615force calls per band0013
10LAMMPS (30 Sep 2026) · CI-NEB-fire1398.46force calls per band0013
11TSASE (1.0) · CI-NEB1521.15force calls per band0013
12LAMMPS (30 Sep 2026) · CI-NEB-quickmin3417.69force calls per band0013
13TSASE (1.0) · NEB20000force calls per band0013
14rgsaddle (0.2.2) · NEB20000force calls per band0013

Connect / double-ended

Connect / double-ended. One row is one code, one version, and one method. A lower cost is better. 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. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate.
RankRowCostUnitHessiansFD callsRuns
1eOn ((develop 500350d9) · LBFGS) · LBFGS319.538force calls per band0013
2Eon svn (r2549) · LBFGS336.769force calls per band0013
3COMPASS (1.0.0) · COMPASS561.462force calls per band0013
4Eon svn (r2549) · FIRE678.923force calls per band0013
5eOn ((develop 500350d9) · FIRE) · FIRE678.923force calls per band0013
6eOn (develop f6817b53) (3.6.0) · CG727.538force calls per band0013
7Eon svn (r2549) · CG929.385force calls per band0013
8eOn ((develop 500350d9) · CG) · CG1141.08force calls per band0013
9Eon svn (r2549) · QuickMin1322force calls per band0013
10eOn ((develop 500350d9) · QuickMin) · QuickMin1322force calls per band0013
11eOn (3.6.0) · LBFGS3517.69force calls per band0013

Overall

One row is one code, one version, and one method. A lower cost is better. 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. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate. The per-image mean divides the total by the number of moving images.
RowFamilyFamily rankUnitPAR-2PublishedMedian callsMean callsPer-image meanHessiansFD callsFailuresRuns
geodesic (1.0.0) · CI-NEB-LBFGS geodesicBand / NEB1force calls per band318.923314318.92339.865400crash 0, divergence 0, cap 0, wrong_stationary 013
eOn ((develop 500350d9) · LBFGS) · LBFGSConnect / double-ended1force calls per band319.538330319.53839.942300crash 0, divergence 0, cap 0, wrong_stationary 013
Eon svn (r2549) · LBFGSConnect / double-ended2force calls per band336.769338336.76942.096200crash 0, divergence 0, cap 0, wrong_stationary 013
geodesic (1.0.0) · NEB-FIRE geodesicBand / NEB2force calls per band543.538522543.53867.942300crash 0, divergence 0, cap 0, wrong_stationary 013
COMPASS (1.0.0) · COMPASSConnect / double-ended3force calls per band561.462548561.46270.182700crash 0, divergence 0, cap 0, wrong_stationary 013
ASE (3.29.0) · NEB-FIREBand / NEB3force calls per band606.923618606.92375.865400crash 0, divergence 0, cap 0, wrong_stationary 013
Eon svn (r2549) · FIREConnect / double-ended4force calls per band678.923666678.92384.865400crash 0, divergence 0, cap 0, wrong_stationary 013
eOn ((develop 500350d9) · FIRE) · FIREConnect / double-ended5force calls per band678.923666678.92384.865400crash 0, divergence 0, cap 0, wrong_stationary 013
eOn (develop f6817b53) (3.6.0) · CGConnect / double-ended6force calls per band727.538690727.53890.942300crash 0, divergence 0, cap 0, wrong_stationary 013
rgsaddle (0.2.2) · S-IDPP CI-NEBBand / NEB4force calls per band732.462682732.46291.557700crash 0, divergence 0, cap 0, wrong_stationary 013
rgsaddle (0.2.2) · IDPP CI-NEBBand / NEB5force calls per band735.538706735.53891.942300crash 0, divergence 0, cap 0, wrong_stationary 013
rgsaddle (0.2.2) · CI-NEBBand / NEB6force calls per band736.769698736.76992.096200crash 0, divergence 0, cap 0, wrong_stationary 013
rgsaddle (0.2.2) · CI-NEB energy-weightedBand / NEB7force calls per band759.692740759.69294.961500crash 0, divergence 0, cap 0, wrong_stationary 013
rgsaddle (0.2.2) · OCI-NEBBand / NEB8force calls per band760.769722760.76995.096200crash 0, divergence 0, cap 0, wrong_stationary 013
geodesic (1.0.0) · CI-NEB geodesicBand / NEB9force calls per band762.615762762.61595.326900crash 0, divergence 0, cap 0, wrong_stationary 013
Eon svn (r2549) · CGConnect / double-ended7force calls per band929.385778929.385116.17300crash 0, divergence 0, cap 0, wrong_stationary 013
eOn ((develop 500350d9) · CG) · CGConnect / double-ended8force calls per band1141.087781141.08142.63500crash 0, divergence 0, cap 0, wrong_stationary 013
Eon svn (r2549) · QuickMinConnect / double-ended9force calls per band132212421322165.2500crash 0, divergence 0, cap 0, wrong_stationary 013
eOn ((develop 500350d9) · QuickMin) · QuickMinConnect / double-ended10force calls per band132212421322165.2500crash 0, divergence 0, cap 0, wrong_stationary 013
LAMMPS (30 Sep 2026) · CI-NEB-fireBand / NEB10force calls per band1398.4614001398.46174.80800crash 0, divergence 0, cap 0, wrong_stationary 013
TSASE (1.0) · CI-NEBBand / NEB11force calls per band1521.1514271521.15190.14400crash 0, divergence 0, cap 0, wrong_stationary 013
LAMMPS (30 Sep 2026) · CI-NEB-quickminBand / NEB12force calls per band3417.6940203417.69427.21200crash 0, divergence 0, cap 0, wrong_stationary 013
eOn (3.6.0) · LBFGSConnect / double-ended11force calls per band3517.6937383517.69439.71200crash 0, divergence 0, cap 0, wrong_stationary 013
TSASE (1.0) · NEBBand / NEB13force calls per band2000014591521.77190.22100crash 0, divergence 13, cap 0, wrong_stationary 013
rgsaddle (0.2.2) · NEBBand / NEB14force calls per band20000962970.615121.32700crash 0, divergence 13, cap 0, wrong_stationary 013

A row that counts another unit is ranked in its own table after the overall table.

Ranked in force calls per image

These rows count force calls per image. The tables above count force calls per band, so these rows are ranked only among themselves.

The harness counts every force call on the band. The eOn report.sh divides each band total by the 8 moving images and prints it with %.0f, and the GMAN opt.py divides by 8.0 and prints the mean with %d. J. Chem. Phys. 128, 134106 (2008) tabulates force calls per image. Eight times a rounded per-image mean differs from the band total, so the archived rows keep their own unit.

One row is one code, one version, and one method. A lower cost is better. 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. Hessians is the mean analytic Hessian count. FD calls is that count times one force call per coordinate.
RowFamilyFamily rankUnitPAR-2PublishedMedian callsMean callsHessiansFD callsFailuresRuns
eOn (r2090) · eon-lbfgsConnect / double-ended1force calls per image424200not recorded13
Gman (r235) · GL-BFGS(Hess)Connect / double-ended2force calls per image484800not recorded13
Gman (r235) · FIREConnect / double-ended3force calls per image828200not recorded13
eOn (r2090) · eon-fireConnect / double-ended4force calls per image868600not recorded13
Gman (r235) · GL-BFGS(line)Connect / double-ended5force calls per image10010000not recorded13
Gman (r235) · L-BFGS(line)Connect / double-ended6force calls per image10810800not recorded13
Gman (r235) · CGConnect / double-ended7force calls per image11111100not recorded13
eOn (r2090) · eon-cgConnect / double-ended8force calls per image12012000not recorded13
eOn (r2090) · eon-qmConnect / double-ended9force calls per image16416400not recorded13
Gman (r235) · QMConnect / double-ended10force calls per image19019000not recorded13
Gman (r235) · L-BFGS(Hess)Connect / double-ended11force calls per image21721700not recorded13
Gman (r235) · SDConnect / double-ended12force calls per image41241200not recorded13

Off the ranked table

  • eOn (3.5.0) · CG n=13, not yet on the harness counter.
  • eOn (3.5.0) · FIRE n=13, not yet on the harness counter.
  • eOn (3.5.0) · LBFGS n=13, not yet on the harness counter.
  • eOn (3.5.0) · QuickMin n=13, not yet on the harness counter.
  • eOn (3.6.0) · LBFGS n=13, not yet on the harness counter.
  • eOn (3.6.0) · LBFGS n=13, not yet on the harness counter.

Not scored

  • Eon: no per-start record
  • Eon: no per-start record
  • Eon: no per-start record
  • Eon: no per-start record