Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2021 Feb 2;8:43. doi: 10.1038/s41597-021-00812-2

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© The Author(s) 2021

Open Access 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. The 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.

PMC Copyright notice

Fig. 4 — Distribution of physicochemical properties considered in the QM7-X dataset. Global (molecular) properties are considered in the top panel, while local (atom-in-a-molecule) properties are considered in the bottom panel. For each case, we have selected two different examples ground-state and response properties: (a) atomization energy, (b) scalar dipole moment, (c) molecular polarizability (isotropic), (d) molecular C₆ coefficient, (e) Hirshfeld charges, (f) scalar Hirshfeld dipole moment, (g) atomic polarizability (isotropic), and (h) atomic C₆ coefficient. For each property, we show the results corresponding to the equilibrium structures only (black lines) as well as the entire QM7-X dataset (blue lines). Contributions from non-equilibrium structures are highlighted in grey.