Datasets used for CG-NET training and evaluation.
收藏Figshare2025-06-26 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Datasets_used_for_CG-NET_training_and_evaluation_/29413064
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资源简介：
Available Datasetshea.tar.gz: High-entropy alloy (HEA) datasetimp2d.tar.gz: Two-dimensional impurity (2D-impurity) dataset - Nature Materialsoc20.tar.gz: Open Catalyst 2020 (OC20) dataset - ACS Catalysisodac23.tar.gz: Open DAC 2023 (ODAC23) dataset - ACS Central ScienceEach dataset directory should contain:Structure files in ASE-compatible trajectory formats (.traj)A CSV file named id_prop_index.csv with columns:id: Identifier matching the structure file namelabel: Target property valuecidxs: Atom indices identifying the cluster center (for multiple centers, use cidx_1, cidx_2, ...)
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2025-06-26
