Working with benchmark datasets in the Cuby framework
Status PubMed-not-MEDLINE Jazyk angličtina Země Spojené státy americké Médium print
Typ dokumentu časopisecké články
PubMed
38775240
DOI
10.1063/5.0203372
PII: 3294365
Knihovny.cz E-zdroje
- Publikační typ
- časopisecké články MeSH
The development and benchmarking of computational chemistry methods rely on comparison with benchmark data. More and larger benchmark datasets are becoming available, and working efficiently with them is a necessity. The Cuby framework provides rich functionality for working with datasets, comes with many ready-to-use predefined benchmark sets, and interfaces with a wide range of computational chemistry software packages. Here, we review the tools Cuby provides for working with datasets and provide examples of more advanced workflows, such as handling large numbers of computations on high performance computing resources and reusing previously computed data. Cuby has also been extended recently to include two important benchmark databases, NCIAtlas and GMTKN55.
Citace poskytuje Crossref.org