pysisyphus

pysisyphus is used for minimization and mode following. Commit a4ce10dd, 2025-10-29.

Versions

Registry pins for this code.
RoleRefCommitSource
minimization and mode following master a4ce10dd6d7f https://github.com/eljost/pysisyphus

Best cost

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.

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
Lowest eigenvector Lennard-Jones 38 pysisyphus (0.1.dev1) · Lanczos Minimum mode 21 force calls 4017.14 22 22.195 0 0 crash 0, divergence 40, cap 0, wrong_stationary 0 200
Minimization Lennard-Jones 38 clusters pysisyphus (0.1.dev1) · conjugate gradient Minimizers 66 force calls 15124.7 10000 7655.12 0 0 crash 0, divergence 0, cap 745, wrong_stationary 1 1000
Minimization Lennard-Jones 38 clusters pysisyphus (0.1.dev1) · steepest descent Minimizers 67 force calls 16094.8 10000 8144.78 0 0 crash 0, divergence 0, cap 795, wrong_stationary 0 1000
Minimization Lennard-Jones 38 clusters pysisyphus (0.1.dev1) · L-BFGS Minimizers 73 force calls 20000 10000 10000 0 0 crash 0, divergence 0, cap 1000, wrong_stationary 0 1000