QM Dataset for Small Molecules in Vacuum

Energies, Gradients, and Atomic Properties
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Creator
Thürlemann, Moritz
Riniker, Sereinacc
Date
2023-08-15
Type
    Dataset
Rights / license
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International
Abstract
Dataset used to train the multipole model and the intramolecular potential in the ANA2B publication. The dataset consists results for 451'973 unique molecules in vacuum with multiple conformers (1'514'462 structures in total).
Permanent link
https://doi.org/10.3929/ethz-b-000626683
Contributors
Contact person: Riniker, Sereinacc
Data collector: Thürlemann, Moritz
Research group: Riniker, Sereinacc
Publisher
ETH Zurich
Software
The dataset was generated with PSI4, version 1.4.
Organisational unit
09458 - Riniker, Sereina Z. / Riniker, Sereina Z.  
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