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Name 3BPA-test-600K
Extended ID 3BPA-test-600K_KovacsOordKuceraAllenColeOrtnerCsanyi__DS_8whtucrr8vt7_0
Description Test configurations with MD simulations performed at 600K 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 C (44.44%)
H (44.44%)
N (7.41%)
O (3.7%)
Number of Data Objects 2,138
Number of Configurations 2,138
Number of Atoms 57,726
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_8whtucrr8vt7_0
Files colabfitspec.json

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