Dataset

3BPA_test_dih_beta180



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Name 3BPA_test_dih_beta180
Extended ID 3BPA_test_dih_beta180_KovacsOordKuceraAllenColeOrtnerCsanyi__DS_ilijykl0t0fn_0
Description Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 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
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_ilijykl0t0fn_0
Files colabfitspec.json

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