Dataset

3BPA_train_mixed



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Name 3BPA_train_mixed
Extended ID 3BPA_train_mixed_KovacsOordKuceraAllenColeOrtnerCsanyi__DS_v88913tvdxbr_0
Description Training configurations with MD simulation performed at 300K, 600K and 1200K from 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 500
Number of Configurations 500
Number of Atoms 13,500
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_v88913tvdxbr_0
Files colabfitspec.json

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