Name: 3BPA test 1200K
License: CC-BY-4.0

Dataset

3BPA_test_1200K

Download Original Data Files 1.7 MB

Download Dataset Parquet Files 3.9 MB

Download Dataset XYZ Files 2.2 MB

Find on Hugging Face 🤗

View the 3BPA family of datasets

Species content of dataset

Name :

3BPA_test_1200K

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi

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.

DOI :

https://doi.org/10.60732/397ba16b https://commons.datacite.org/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.

ColabFit ID :

DS_xaasqmrdv28s_0

Extended ID :

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

Date Added :

2023-03-07

License :

CC-BY-4.0

Downloads :

Num. Configurations :

2,139

Num. Atoms :

57,753

Calculated Property Types :

atomic_forces 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

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Dataset viewer powered by Hugging Face

Report an issue with this dataset

Related Datasets

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.