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Name 3BPA-isolated-atoms
Extended ID 3BPA-isolated-atoms_KovacsOordKuceraAllenColeOrtnerCsanyi__DS_cfqyihpjqbnu_0
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.
Authors Dávid Péter Kovács
Cas van der Oord
Jiri Kucera
Alice E. A. Allen
Daniel J. Cole
Christoph Ortner
Gábor Csányi
Elements N (25.0%)
H (25.0%)
C (25.0%)
O (25.0%)
Number of Data Objects 4
Number of Configurations 4
Number of Atoms 4
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_cfqyihpjqbnu_0
Files colabfitspec.json

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