Assets for implementation benchmarking in Chemeleon2 repo (https://github.com/hspark1212/chemeleon2)
收藏DataCite Commons2025-11-11 更新2026-04-25 收录
下载链接：
https://figshare.com/articles/dataset/Assets_for_implementation_benchmarking_in_Chemeleon2_repo_https_github_com_hspark1212_chemeleon2_/30589436
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资源简介：
This dataset contains Materials Project (MP) crystal structure data and preprocessed features for benchmark evaluations.<b>Contents:</b><code>mp_all_unique_structure_250416.json.gz</code> (192.3 MB): All unique crystal structures from Materials Project (April 2025 snapshot)<code>ppd-mp_all_entries_uncorrected_250409.pkl.gz</code> (178.1 MB): Uncorrected MP entries in pickle format<code>mp_20_all_structure.json.gz</code> (21.4 MB): MP-20 benchmark subset structures<code>mp_20_all_structure_features.pt</code> (1.4 MB): Precomputed structure-based features for MP-20<code>mp_20_all_composition_features.pt</code> (92.6 MB): Precomputed composition-based features for MP-20<b>Usage:</b> Extract the benchmark data:<code>`tar</code><code> -zxvf benchmarks_mp_20.tar.gz`</code>
提供机构：
figshare
创建时间：
2025-11-11
