Graphs of materials project
收藏Figshare2018-12-12 更新2026-04-29 收录
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https://figshare.com/articles/dataset/Graphs_of_materials_project/7451351
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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}. This data is part of the our paper "Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals". Change log:v5. Minor change of filenamev4. Add dummy state variables.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 descriptionv1. Initial upload
创建时间：
2018-12-12
