Graphs of Materials Project 20190401
收藏DataCite Commons2025-05-01 更新2024-07-27 收录
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https://figshare.com/articles/Graphs_of_Materials_Project_20190401/8097992/1
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资源简介：
This data set contains 133420 graph-target pairs for structures materials project used to train the latest megnet formation energy models. <br>The whole data is a list with each item being a dictionary. The keys for the dictionary are - "material_id": the material id in materials project- "graph": the graph dictionary computed with megnet, cutoff radius is 5 A- "formation_energy_per_atom": the formation energy per atom (eV/atom)- "structure": cif string of the structure<br><br>
提供机构：
figshare
创建时间：
2019-05-09
