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Name 3BPA_test_dih_beta120
Extended ID 3BPA_test_dih_beta120_KovacsOordKuceraAllenColeOrtnerCsanyi__DS_8cg3pdvxt0pa_0
Description Test configurations with fixed value for dihedral beta in alpha-gamma plane of 120 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 10.60732/09d00e4e

Cite as: Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. "3BPA test dih beta120." ColabFit, 2023.
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 2,347
Number of Configurations 2,347
Number of Atoms 63,369
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_8cg3pdvxt0pa_0
Files colabfitspec.json

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