Statements (21)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:dataset
|
| gptkbp:author |
gptkb:Alexandre_Tkatchenko
gptkb:Matthias_Rupp K. R. Müller O. A. von Lilienfeld |
| gptkbp:availableOn |
http://quantum-machine.org/datasets/
|
| gptkbp:basisSet |
def2-SVP
|
| gptkbp:calculationMethod |
gptkb:Density_Functional_Theory
|
| gptkbp:contains |
7211 molecules
|
| gptkbp:field |
computational chemistry
|
| gptkbp:hasUnit |
kcal/mol
|
| https://www.w3.org/2000/01/rdf-schema#label |
QM7b
|
| gptkbp:license |
gptkb:CC_BY-NC-SA_4.0
|
| gptkbp:macromoleculeType |
small organic molecules
|
| gptkbp:propertyMeasured |
atomization energies
|
| gptkbp:publishedIn |
2014
|
| gptkbp:source |
gptkb:GDB-13_database
|
| gptkbp:usedFor |
machine learning benchmarking
quantum chemistry research |
| gptkbp:bfsParent |
gptkb:QM7
|
| gptkbp:bfsLayer |
7
|