Graphs

OQMD v1.2

The Open Quantum Materials Database

Introduced in Crystal Graph Neural Networks for Data Mining in Materials Science2019

About this Dataset

The OQMD is a database of DFT calculated thermodynamic and structural properties of one million materials, created in Chris Wolverton's group at Northwestern University.

The OQMD v1.2 dataset for CGNN is downloadable from this link, which contains 561,888 materials. Its format is described in here. The original data is available at the OQMD website.

Source: Crystal Graph Neural Networks for Data Mining in Materials Science

Dataset Variants

OQMD v1.2

Papers1

Crystal Graph Neural Networks for Data Mining in Materials Science

Discussions about high-throughput screening of candidate materials with the use of the predicted formation energies are presented, and also about the future progress of materials data mining on the basis of the CGNN architectures are presented.

Dataset Loaders

EDIT

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Tony-Y/oqmd-v1.2-dataset-for-cgnn

Tasks

EDIT

Formation Energy Band Gap Total Magnetization Materials Screening

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