Dataset

3BPA_test_300K


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Name 3BPA_test_300K
Extended ID 3BPA_test_300K__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_i4hwummq4c7j_0
Description Test configurations with MD simulations performed at 300K 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
DOI 10.60732/5737de70
https://commons.datacite.org/doi.org/10.60732/5737de70
https://doi.datacite.org/dois/10.60732%2F5737de70
https://doi.org/10.60732/5737de70

Cite as: Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. "3BPA test 300K." ColabFit, 2023. https://doi.org/10.60732/5737de70.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (44.44%)
H (44.44%)
N (7.41%)
O (3.7%)
Number of Configurations 1,669
Number of Atoms 45,063
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)
Calculated Properties
ColabFit ID DS_i4hwummq4c7j_0
Files colabfitspec.json

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