Dataset

3BPA_test_1200K

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Name :

3BPA_test_1200K

Extended ID :

3BPA_test_1200K__Kovacs-Oord-Kucera-Allen-Cole-Ortner-Csanyi__DS_xaasqmrdv28s_0

ColabFit ID :

DS_xaasqmrdv28s_0

Files :

colabfitspec.json

Description :

Test configurations with MD simulations performed at 1200K 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 :

10.60732/397ba16b https://commons.datacite.org/doi.org/10.60732/397ba16b https://doi.datacite.org/dois/10.60732%2F397ba16b https://doi.org/10.60732/397ba16b Cite as: Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. "3BPA test 1200K." ColabFit, 2023. https://doi.org/10.60732/397ba16b.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

2,139

Num. Atoms :

57,753

Downloads :

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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