Datasets:

colabfit
/

3BPA_train_mixed

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 train mixed

Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA train mixed. ColabFit, 2023. https://doi.org/10.60732/1dbc6d0a

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_v88913tvdxbr_0

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Dataset Name

3BPA train mixed

Description

Training configurations with MD simulation performed at 300K, 600K and 1200K from 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

500

Number of atoms

13500

Elements included

C, H, N, O

Properties included

energy, atomic forces

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 train mixed. ColabFit, 2023. https://doi.org/10.60732/1dbc6d0a