Graphs of materials project
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https://figshare.com/articles/Graphs_of_materials_project/7451351/3
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This file contains the graph representation of structures in the Materials Project (www.materialsproject.org) and target properties, including formation energy per atom, band gap, and for a subset of 5830 structures, the shear moduli G_{VRH} and bulk moduli K_{VRH}. <br><br>This data is part of the our paper "Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals". <br><br>Change log:<br>v3. For the graph dictionaries, we modify the "node" key to "atom" and "distance" key to "bond" to match the latest MEGNet API. v2. Minor change of description<br><br><br><br>
提供机构：
figshare
创建时间：
2019-05-07
