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Name 3BPA-test-dih-beta120
Extended ID 3BPA-test-dih-beta120_KovacsOordKuceraAllenColeOrtnerCsanyi__DS_8i9qlt9c40dv_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
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_8i9qlt9c40dv_0
Files colabfitspec.json

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