eOn

eOn is used for minimization and saddle search. Version string 3.5.0 and Python client 0.4.2. Archived rows also spell it eOn (develop 500350d9).

Versions

Registry pins for this code.
RoleRefCommitSource
minimization and saddle search 3.5.0 4d8b34baf1ba https://github.com/TheochemUI/eon
minimization and saddle search main 1d71c9445018 https://github.com/TheochemUI/eon
minimization and saddle search develop 7095b23ac17d https://github.com/TheochemUI/eon
minimization and saddle search develop 500350d9fae8 https://github.com/TheochemUI/eon
minimization and saddle search fix/develop-regressions-vs-350 6d9d629a0860 https://github.com/TheochemUI/eon
minimization and saddle search develop f6817b537ec1 https://github.com/TheochemUI/eon

Version history

eOn on LJ38 double-ended saddle. 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 LJ38 double-ended saddle. 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.
eOn on Lennard-Jones 38 transition-state separation. 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 Lennard-Jones 38 transition-state separation. 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.
eOn 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.
eOn 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.
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.
eOn 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.
eOn 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.
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.

Best cost

Best cost for LJ38 double-ended saddleLJ38 double-ended saddle10²10³10⁴cost (force calls, log scale)OPTIM: 131OPTIM131Eon svn: 235.2Eon svn235.2eOn: 259.46eOn259.46pele: 293pele293geodesic: 1208.42geodesic1208.42COMPASS: 1517.3COMPASS1517.3Sella: 2055.3Sella2055.3rgsaddle: 2145.72rgsaddle2145.72TSASE: 3119.56TSASE3119.56LAMMPS: 4526.2LAMMPS4526.2ASE: 4912.84ASE4912.84
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Lennard-Jones 38 transition-state separationLennard-Jones 38 transition-state separation10²10³10⁴10⁵10⁶cost (force calls, log scale)Eon svn: 502.784Eon svn502.784eOn: 520.333eOn520.333OPTIM: 2885OPTIM2885Sella: 31447.3Sella31447.3pele: 52961.9pele52961.9COMPASS: 100831COMPASS100831rgsaddle: 266216rgsaddle266216geodesic: 412102geodesic412102ASE: 444244ASE444244TSASE: 451753TSASE451753LAMMPS: 451959LAMMPS451959
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Pt heptamer islandPt heptamer island10²10³10⁴cost (force calls, log scale)OPTIM: 103OPTIM103Eon svn: 110Eon svn110pele: 449.746pele449.746geodesic: 824.119geodesic824.119ASE: 926.475ASE926.475rgsaddle: 938.102rgsaddle938.102Sella: 968.525Sella968.525COMPASS: 1078.12COMPASS1078.12TSASE: 2524.53TSASE2524.53LAMMPS: 2668.64LAMMPS2668.64eOn: 3080.19eOn3080.19
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Lennard-Jones 38 global minimumLennard-Jones 38 global minimum10³10⁴10⁵10⁶cost (force calls, log scale)GMIN: 5883.83GMIN5883.83eOn: 503146eOn503146Eon svn: 508011Eon svn508011pele: 521595pele521595
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for EAM aluminumEAM aluminum10⁴10⁵cost (force calls, log scale)Eon svn: 21070Eon svn21070
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Lennard-Jones 38Lennard-Jones 3810¹10²10³10⁴10⁵cost (force calls, log scale)Sella: 17.8Sella17.8OPTIM: 25OPTIM25pele: 25pele25TSASE: 25TSASE25rgsaddle: 26.12rgsaddle26.12eOn: 26.385eOn26.385Eon svn: 26.385Eon svn26.385pARTn: 2619.84pARTn2619.84pysisyphus: 4017.14pysisyphus4017.14SoftSaddle: 18700.6SoftSaddle18700.6
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Lennard-Jones 38 clustersLennard-Jones 38 clusters10¹10²10³10⁴10⁵cost (force calls, log scale)unknown: 79unknown79rgmin: 81.881rgmin81.881TSASE: 166TSASE166OPTIM: 176OPTIM176pele: 179pele179eOn: 180.137eOn180.137Eon svn: 181Eon svn181DL-FIND: 231.908DL-FIND231.908GMIN: 301.399GMIN301.399ASE: 374.645ASE374.645vc-SQNM: 598.05vc-SQNM598.05Sella: 710.089Sella710.089LAMMPS: 1123.81LAMMPS1123.81pysisyphus: 15124.7pysisyphus15124.7
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Morse bulkMorse bulk10⁰10¹10²10³10⁴10⁵cost (force calls, log scale)rgmin: 8.35rgmin8.35TSASE: 19TSASE19Sella: 28.89Sella28.89ASE: 28.91ASE28.91GMIN: 34.4GMIN34.4vc-SQNM: 40.51vc-SQNM40.51OPTIM: 46OPTIM46pele: 51pele51Eon svn: 52Eon svn52eOn: 54.18eOn54.18DL-FIND: 13626.5DL-FIND13626.5LAMMPS: 17656.7LAMMPS17656.7
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Pt heptamer islandPt heptamer island10²10³10⁴cost (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.
Best cost for Pt heptamer islandPt heptamer island10³10⁴10⁵10⁶10⁷10⁸10⁹cost (force calls, log scale)Sella: 5201.62Sella5201.62SoftSaddle: 10124.2SoftSaddle10124.2rgsaddle: 10128rgsaddle10128eOn: 2e+08eOn2e+08
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Lennard-Jones 38Lennard-Jones 3810¹10²10³10⁴10⁵cost (force calls, log scale)Sella: 68.74Sella68.74OPTIM: 145OPTIM145pele: 192pele192Eon svn: 237Eon svn237eOn: 280.33eOn280.33OptKing: 7030.36OptKing7030.36rgsaddle: 7803.19rgsaddle7803.19pARTn: 20000pARTn20000TSASE: 20000TSASE20000
A shorter bar is a lower cost on a log scale shared by the codes of this problem.
Best cost for Pt heptamer islandPt heptamer island10¹10²10³10⁴cost (force calls, log scale)Sella: 53Sella53OPTIM: 71OPTIM71pele: 88pele88Eon svn: 106Eon svn106eOn: 108.796eOn108.796rgsaddle: 223.898rgsaddle223.898OptKing: 1059.98OptKing1059.98TSASE: 1144.31TSASE1144.31pARTn: 1970.22pARTn1970.22
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.
SuiteProblemRowFamilyFamily rankUnitPAR-2PublishedMedian callsMean callsHessiansFD callsFailuresRuns
Double-ended saddle search LJ38 double-ended saddle eOn (3.5.0) · Lanczos improved L-BFGS Minimum mode 2 force calls 259.46 212 259.46 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 50
Double-ended saddle search LJ38 double-ended saddle eOn (3.5.0) · Lanczos L-BFGS Minimum mode 6 force calls 342.28 258.5 342.28 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 50
Double-ended saddle search LJ38 double-ended saddle eOn (3.5.0) · CI-NEB Band / NEB 1 force calls 1003.88 692 853.88 0 0 crash 0, divergence 0, cap 3, wrong_stationary 0 50
Double-ended saddle search LJ38 double-ended saddle eOn (3.6.0) · LBFGS Connect / double-ended 3 force calls 1010.08 692 860.08 0 0 crash 0, divergence 0, cap 3, wrong_stationary 0 50
Double-ended saddle search LJ38 double-ended saddle eOn (develop f6817b53) (3.6.0) · LBFGS Connect / double-ended 4 force calls 1077.94 692 877.94 0 0 crash 0, divergence 0, cap 4, wrong_stationary 0 50
Double-ended saddle search LJ38 double-ended saddle eOn ((develop 500350d9) · Doubly nudged CI-NEB) · Doubly nudged CI-NEB Band / NEB 4 force calls 1228.96 664.5 928.96 0 0 crash 0, divergence 0, cap 6, wrong_stationary 0 50
Double-ended saddle search LJ38 double-ended saddle eOn (3.5.0) · Dimer L-BFGS Minimum mode 8 force calls 2025.86 414.5 1174.46 0 0 crash 0, divergence 1, cap 16, wrong_stationary 0 50
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (3.5.0) · Lanczos improved Minimum mode 2 force calls 520.333 422 520.333 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (develop 500350d9) · Lanczos improved Minimum mode 4 force calls 536.667 419 536.667 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (3.5.0) · Lanczos Minimum mode 5 force calls 564.647 482 564.647 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (develop 500350d9) · Lanczos Minimum mode 6 force calls 573.745 482 573.745 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (develop 500350d9) · dimer Minimum mode 8 force calls 3236.35 568 3236.35 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (develop 500350d9) · energy-weighted CI-NEB Band / NEB 1 force calls 15260.3 2437 15260.3 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (develop 500350d9) · CI-NEB lj/cut Band / NEB 3 force calls 38080.5 14257 38080.5 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (develop 500350d9) · CI-NEB ljcluster Band / NEB 4 force calls 50000.5 14887 40196.5 0 0 crash 0, divergence 0, cap 2, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (develop 500350d9) · doubly nudged CI-NEB Band / NEB 5 force calls 72306.9 20757 52699.1 0 0 crash 0, divergence 0, cap 4, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (develop 500350d9) · OCI-NEB Band / NEB 6 force calls 95094.3 38397 65682.5 0 0 crash 0, divergence 0, cap 6, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (3.5.0) · dimer Minimum mode 9 force calls 108356 568 1200.33 0 0 crash 0, divergence 11, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (3.6.0) · LBFGS Connect / double-ended 4 force calls 343644 44412 40738.4 0 0 crash 0, divergence 34, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (3.5.0) · doubly nudged CI-NEB Band / NEB 8 force calls 363362 5002 4245.53 0 0 crash 0, divergence 37, cap 0, wrong_stationary 0 51
Double-ended saddle search Lennard-Jones 38 transition-state separation eOn (3.5.0) · CI-NEB lj/cut Band / NEB 11 force calls 402340 5002 4400.43 0 0 crash 0, divergence 41, cap 0, wrong_stationary 0 51
Double-ended saddle search Pt heptamer island eOn (3.6.0) · LBFGS Connect / double-ended 6 force calls 3080.19 2260 3220.9 0 0 crash 0, divergence 0, cap 21, wrong_stationary 0 59
Global optimization Lennard-Jones 38 global minimum eOn (3.5.0) · Basin hopping Basin hopping / global 6 force calls 503146 369028 503146 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 100
Harmonic transition state theory EAM aluminum eOn (develop 500350d9) (500350d9) · Dimer-CG rotation: max=50 tol=1 Minimum mode 4 force calls 41820 48128.8 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 639
Lowest eigenvector Lennard-Jones 38 eOn (3.5.0) · Lanczos CG Minimum mode 5 force calls 26.385 25 26.385 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 200
Lowest eigenvector Lennard-Jones 38 eOn (3.6.0) · Lanczos Minimum mode 6 force calls 26.385 25 26.385 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 200
Lowest eigenvector Lennard-Jones 38 eOn (develop f6817b53) (3.6.0) · Lanczos Minimum mode 7 force calls 26.385 25 26.385 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 200
Lowest eigenvector Lennard-Jones 38 eOn (3.5.0) · Dimer L-BFGS Minimum mode 12 force calls 28.33 27 28.33 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 200
Lowest eigenvector Lennard-Jones 38 eOn (3.5.0) · Dimer CG Minimum mode 16 force calls 30.355 29 30.355 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 200
Lowest eigenvector Lennard-Jones 38 eOn (3.6.0) · Dimer Minimum mode 17 force calls 30.355 29 30.355 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 200
Minimization Lennard-Jones 38 clusters eOn (3.6.0) · LBFGS Minimizers 9 force calls 180.137 171 180.137 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 1000
Minimization Morse bulk eOn (3.6.0) · LBFGS Minimizers 27 force calls 54.18 53 54.18 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 100
Nudged elastic band Pt heptamer island eOn ((develop 500350d9) · LBFGS) · LBFGS Connect / double-ended 1 force calls per band 319.538 330 319.538 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 13
Nudged elastic band Pt heptamer island eOn ((develop 500350d9) · FIRE) · FIRE Connect / double-ended 5 force calls per band 678.923 666 678.923 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 13
Nudged elastic band Pt heptamer island eOn (develop f6817b53) (3.6.0) · CG Connect / double-ended 6 force calls per band 727.538 690 727.538 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 13
Nudged elastic band Pt heptamer island eOn ((develop 500350d9) · CG) · CG Connect / double-ended 8 force calls per band 1141.08 778 1141.08 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 13
Nudged elastic band Pt heptamer island eOn ((develop 500350d9) · QuickMin) · QuickMin Connect / double-ended 10 force calls per band 1322 1242 1322 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 13
Nudged elastic band Pt heptamer island eOn (3.6.0) · LBFGS Connect / double-ended 11 force calls per band 3517.69 3738 3517.69 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 13
Saddle search Pt heptamer island eOn (3.6.0) · Lanczos Minimum mode 6 force calls per search 2e+08 3.98507e+06 3.98507e+06 0 0 crash 0, divergence 0, cap 2, wrong_stationary 0 2
Transition state optimization Lennard-Jones 38 eOn (3.5.0) · Lanczos improved L-BFGS Minimum mode 3 force calls 280.33 214 280.33 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 200
Transition state optimization Lennard-Jones 38 eOn (3.5.0) · Lanczos L-BFGS Minimum mode 5 force calls 311.19 255.5 311.19 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 200
Transition state optimization Lennard-Jones 38 eOn (3.5.0) · Dimer L-BFGS Minimum mode 9 force calls 2102.72 411 810.06 0 0 crash 0, divergence 15, cap 0, wrong_stationary 0 200
Transition state optimization Lennard-Jones 38 eOn (3.6.0) · LBFGS Single-ended saddle 3 force calls 2159.53 411 790.055 0 0 crash 0, divergence 16, cap 0, wrong_stationary 0 200
Transition state optimization Lennard-Jones 38 eOn (3.6.0) · Lanczos Minimum mode 10 force calls 3144.55 454.5 874.33 0 0 crash 0, divergence 27, cap 0, wrong_stationary 0 200
Transition state optimization Pt heptamer island eOn (3.5.0) · Lanczos improved L-BFGS Minimum mode 3 force calls 108.796 107 108.796 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 49
Transition state optimization Pt heptamer island eOn (3.5.0) · Dimer L-BFGS Minimum mode 6 force calls 133.898 131 133.898 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 49
Transition state optimization Pt heptamer island eOn (3.6.0) · LBFGS Single-ended saddle 3 force calls 135.408 133 135.408 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 49
Transition state optimization Pt heptamer island eOn (3.5.0) · Lanczos L-BFGS Minimum mode 9 force calls 155.571 149 155.571 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 49
Transition state optimization Pt heptamer island eOn (3.6.0) · Lanczos Minimum mode 11 force calls 238.837 173 238.837 0 0 crash 0, divergence 0, cap 0, wrong_stationary 0 49