OptBench

Scores for geometry optimizers, saddle searches, and global optimization.

Suites

Open the board

10 suites, 26 problems.

3MinimizationLennard-Jones 38 clusters, Lennard-Jones 38 clusters with Gaussian force noise, Morse bulk 1Saddle searchPt heptamer island 3Double-ended saddle searchLennard-Jones 38 transition-state separation, LJ38 double-ended saddle, Pt heptamer island 8Global optimizationBinary Lennard-Jones 100, Lennard-Jones 150, Lennard-Jones 38 global minimum, and 5 more 1Lowest eigenvectorLennard-Jones 38 3Transition state optimizationH2 dissociation on a fixed Cu substrate, Lennard-Jones 38, Pt heptamer island 2Machine learning optimizationEMT Pt 38 nanoparticle, Ethene 1Nudged elastic bandPt heptamer island 2Harmonic transition state theoryEAM aluminum, Pt heptamer island 2Accelerated molecular dynamicsAl adatom on Al(100) at 150 K, Al adatom on Al(100) at 250 K

Scoring rules

Chill, Stevenson, Ruehle, Shang, Xiao, Farrell, Wales, and Henkelman set the 2014 problems in J. Chem. Theory Comput. 2014, 10, 5476-5482 (doi:10.1021/ct5008718).

When an archived entry counts its failed runs, each counts as twice the cap, and the row ranks on that PAR-2.

Contact

Questions, bug reports, and requests for a new code or problem go to the GitHub issue tracker. The tracker is https://github.com/lode-org/optbench/issues. It is the one place to ask about this repository and the site. A report about a score helps most when it names the problem id and the template id. It should also attach the benchmark.dat that the run wrote. A report about a client build also needs the version line that the client prints.

Citation

Cite the repository and the commit you used. Read the entry at CITATION.cff. For the 2014 problems named in the synopsis on this page, cite that paper as well. The request covers the problems the synopsis already ties to the paper. Later suites stay outside that request. Surnames, the journal abbreviation, the year, the volume, and the pages in the entry match the synopsis. Given names, the article title, and the issue number sit outside the synopsis. The entry records those extra fields without a publisher check. The entry does not set a license key. The Massachusetts Institute of Technology (MIT) License already lives in LICENSE. A score taken from the board also names its code, its version, and its template id.

Contributing

CONTRIBUTING.md lists the checks that a pull request runs and where a newsfragment goes.