Name: 3BPA isolated atoms
License: CC-BY-4.0

Dataset

3BPA_isolated_atoms

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Species content of dataset

Name :

3BPA_isolated_atoms

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi

Description :

Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.

DOI :

https://doi.org/10.60732/bfdb46b7 https://commons.datacite.org/doi.org/10.60732/bfdb46b7

Cite As :

Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. "3BPA isolated atoms." ColabFit, 2023. https://doi.org/10.60732/bfdb46b7.

ColabFit ID :

DS_gaq0fec8i6ik_0

Extended ID :

3BPA_isolated_atoms__Kovacs-Oord-Kucera-Allen-Cole-Ortner-Csanyi__DS_gaq0fec8i6ik_0

Date Added :

2023-03-07

License :

CC-BY-4.0

Downloads :

Num. Configurations :

Num. Atoms :

Calculated Property Types :

energy

Elements :

C (25.0%) H (25.0%) N (25.0%) O (25.0%)

Methods :

DFT-ωB97X

Software :

ORCA

Publication Link :

https://doi.org/10.1021/acs.jctc.1c00647

Data Source Link :

https://doi.org/10.1021/acs.jctc.1c00647

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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