mp.2018.6.1.json.zip (239.06 MB)

Graphs of materials project

dataset

posted on 2019-05-07, 17:10 authored by Chi ChenChi Chen, Weike YeWeike Ye, Yunxing Zuo, Shyue Ping Ong

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 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

Funding

DE-AC02-05-CH11231

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

History

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Keywords

graph networks Materials Projects database Machine Learning Techniques Functional Materials Physical Chemistry of Materials Knowledge Representation and Machine Learning

Licence

CC BY 4.0