Version v1.0.0

Datasets for manuscript: "Gradient-based grand canonical optimization enabled by graph neural networks with fractional atomic existence."

Verner Christiansen, Mads-Peter;Hammer, Bjørk

Description

dataset_orb_v3_conservative_inf_omat.xyz: Full dataset used for training of GNN model.generated.xyz: Configurations of Cu(110) c(6x2) generated by the model with grand canonical optimization.

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Metrics

Dataset Index

1.8

FAIR Score

73%

Citations

Mentions

Metrics Over Time

Publication Details

DOI

10.5281/zenodo.16090775

Publisher

Zenodo

Assigned Domain

Subfield

Statistical and Nonlinear Physics

Field

Physics and Astronomy

Domain

Physical Sciences

Confidence Score

52%

Source

Scholar Data Model

Keywords

Materials Science

Normalization Factors

13.46

CTw

1.00

MTw

1.00