(239.06 MB)

Graphs of materials project

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posted on 07.05.2019, 17:10 by Chi Chen, Weike Ye, Yunxing Zuo, Shyue Ping Ong
This file contains the graph representation of structures in the Materials Project ( 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 filename
v4. 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 description
v1. Initial upload



Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach Program