Indices of the MD17 sub-samples
View DatasetPinheiro, Max;Ge, Fuchun;Ferré, Nicolas;Dral, Pavlo O.;Barbatti, Mario
Description
This data collection contains all the indices used to build the training data (for each repeat of the learning curves) selected as random sub-samples of the MD17 datasets. It also includes the equilibrium geometries used to build the RE descriptor of KREG model.
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Publication Details
Subfield
Plant Science
Field
Agricultural and Biological Sciences
Domain
Life Sciences
Confidence Score
58%
Source
Open Alex
Keywords
Computational Chemistry30701 Quantum ChemistryFOS: Chemical sciences