Datasets for manuscript: "Gradient-based grand canonical optimization enabled by graph neural networks with fractional atomic existence."
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资源简介：
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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Zenodo创建时间：
2025-07-18
