Ab-initio quantum chemistry data

The dataset used in this paper is a collection of ab-initio quantum chemistry data, including electronic structure calculations and molecular properties.

Data and Resources

Cite this as

Jan Hermann, James Spencer, Kenny Choo, Antonio Mezzacapo, W. M. C. Foulkes, David Pfau, Giuseppe Carleo, Frank Noé (2025). Dataset: Ab-initio quantum chemistry data. https://doi.org/10.57702/slzyoyr1

DOI retrieved: January 2, 2025

Additional Info

Field Value
Created January 2, 2025
Last update January 2, 2025
Defined In https://doi.org/10.1038/s41570-023-00516-8
Link to ORKG http://orkg.org/orkg/resource/R748038
Author Jan Hermann
More Authors
James Spencer
Kenny Choo
Antonio Mezzacapo
W. M. C. Foulkes
David Pfau
Giuseppe Carleo
Frank Noé