Dataset

3BPA_test_300K


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Name :
3BPA_test_300K
Extended ID :
3BPA_test_300K__Kovacs-Oord-Kucera-Allen-Cole-Ortner-Csanyi__DS_i4hwummq4c7j_0
ColabFit ID :
DS_i4hwummq4c7j_0
Files :
colabfitspec.json
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.
Num. Configurations :
1,669
Num. Atoms :
45,063
Downloads :
20
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (44.44%) H (44.44%) N (7.41%) O (3.7%)
Methods :
DFT-ωB97X
Software :
ORCA
Publication Link :
https://doi.org/10.1021/acs.jctc.1c00647
Data Source Link :
https://doi.org/10.1021/acs.jctc.1c00647
Configuration Sets by Name :
Configuration Sets by ID :
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