Dataset for CH GAP interatomic potential
View DatasetIbragimova, Rina;Kuklin, Mikhail S.;Caro, Miguel A.
Description
This is a dataset used to train general-purpose CH GAP interatomic potential [1].The database contains the following entries:Dimers of carbon and hydrogenTrimers"Soup" structures generated during iterative trainingQM9[6] molecules augmented to C and H containing molecules onlyInteractive molecules generated using active learninga-C dataset from [2]Bulk and surface carbon structuresCH structures geneated using high pressure
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Publication Details
Subfield
Organic Chemistry
Field
Chemistry
Domain
Physical Sciences
Confidence Score
51%
Source
Scholar Data Model