Datasets:

colabfit
/

3BPA_test_dih_beta150

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: 3BPA test dih beta150

Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test dih beta150. ColabFit, 2023. https://doi.org/10.60732/1c4b1e1c

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_199ama4h9t7m_0

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Dataset Name

3BPA test dih beta150

Description

Test configurations with fixed value for dihedral beta in alpha-gamma plane of 150 degreesfrom 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.

Dataset authors

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

Publication

https://doi.org/10.1021/acs.jctc.1c00647

Original data link

https://doi.org/10.1021/acs.jctc.1c00647

License

CC-BY-4.0

Number of unique molecular configurations

2350

Number of atoms

63450

Elements included

C, H, N, O

Properties included

energy, atomic forces, cauchy stress

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test dih beta150. ColabFit, 2023. https://doi.org/10.60732/1c4b1e1c