Document Type
Article
Abstract
Driven by the big data science, material informatics has attracted enormous research interests recently along with many recognized achievements. To acquire knowledge of materials by previous experience, both feature descriptors and databases are essential for training machine learning (ML) models with high accuracy. In this regard, the electronic charge density ρ(r), which in principle determines the properties of materials at their ground state, can be considered as one of the most appropriate descriptors. However, the systematic electronic charge density ρ(r) database of inorganic materials is still in its infancy due to the difficulties in collecting raw data in experiment and the expensive first-principles based computational cost in theory. Herein, a real space electronic charge density ρ(r) database of 17,418 cubic inorganic materials is constructed by performing high-throughput density functional theory calculations. The displayed ρ(r) patterns show good agreements with those reported in previous studies, which validates our computations. Further statistical analysis reveals that it possesses abundant and diverse data, which could accelerate ρ(r) related machine learning studies. Moreover, the electronic charge density database will also assists chemical bonding identifications and promotes new crystal discovery in experiments.
Digital Object Identifier (DOI)
Publication Info
Published in Scientific Data, Volume 9, 2022.
Rights
© The Author(s) 2022 This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. Te images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver http://creativecommons.org/publicdomain/zero/1.0/ applies to the metadata files associated with this article.
APA Citation
Wang, F. Q., Choudhary, K., Liu, Y., Hu, J., & Hu, M. (2022). Large scale dataset of real space electronic charge density of cubic inorganic materials from density functional theory (DFT) calculations. Scientific Data, 9(1). https://doi.org/10.1038/s41597-022-01158-z