遇见数据集

Graphs of materials project

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DataCite Commons2020-08-28 更新2024-08-17 收录
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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
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