Dataset

3BPA_test_dih_beta150


Download Dataset XYZ file

Name 3BPA_test_dih_beta150
Extended ID 3BPA_test_dih_beta150_KovacsOordKuceraAllenColeOrtnerCsanyi__DS_199ama4h9t7m_0
Description Test configurations with fixed value for dihedral beta in alpha-gamma plane of 150 degreesfrom 3BPA dataset. 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.
Authors Dávid Péter Kovács
Cas van der Oord
Jiri Kucera
Alice E. A. Allen
Daniel J. Cole
Christoph Ortner
Gábor Csányi
DOI 10.60732/1c4b1e1c
https://commons.datacite.org/doi.org/10.60732/1c4b1e1c
https://doi.datacite.org/dois/10.60732%2F1c4b1e1c
https://doi.org/10.60732/1c4b1e1c

Cite as: Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. "3BPA test dih beta150." ColabFit, 2023. https://doi.org/10.60732/1c4b1e1c.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (44.44%)
H (44.44%)
N (7.41%)
O (3.7%)
Number of Data Objects 2,350
Number of Configurations 2,350
Number of Atoms 63,450
Links https://doi.org/10.1021/acs.jctc.1c00647
https://doi.org/10.1021/acs.jctc.1c00647
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_199ama4h9t7m_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.