GEOM with Hessians

Axelrod, Simon; Gómez-Bombarelli, Rafael

simulation machine learning DFT molecules generative

Organizations

MDF Open

Year

2022

Source Name

geom_hessians

License

CC-BY 4.0

Contacts

Simon Axelrod <simonaxelrod@g.harvard.edu> Rafael Gomez-Bombarelli <rafagb@mit.edu>

DOI

10.18126/xm9b-ghae View on Datacite

Get the Data

Here you can find 1.3 million Hessians from 1,511 species in the BACE dataset. The conformers were computed with CREST using xTB, and released as part of the GEOM dataset. If you use this data, please cite our paper: https://www.nature.com/articles/s41597-022-01288-4.