Datasets used for CG-NET training and evaluation.
收藏DataCite Commons2025-06-26 更新2025-09-08 收录
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https://figshare.com/articles/dataset/Datasets_used_for_CG-NET_training_and_evaluation_/29413064/1
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资源简介：
Available Datasets<b>hea.tar.gz</b>: High-entropy alloy (HEA) dataset<b>imp2d.tar.gz</b>: Two-dimensional impurity (2D-impurity) dataset - Nature Materials<b>oc20.tar.gz</b>: Open Catalyst 2020 (OC20) dataset - ACS Catalysis<b>odac23.tar.gz</b>: Open DAC 2023 (ODAC23) dataset - ACS Central ScienceEach dataset directory should contain:Structure files in ASE-compatible trajectory formats (<code>.traj</code>)A CSV file named <code>id_prop_index.csv</code> with columns:<code>id</code>: Identifier matching the structure file name<code>label</code>: Target property value<code>cidxs</code>: Atom indices identifying the cluster center (for multiple centers, use <code>cidx_1, cidx_2, ...</code>)
提供机构：
figshare
创建时间：
2025-06-26
