Datasets:

colabfit
/

Forces_are_not_enough

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Forces are not enough

Cite this dataset
Fu, X., Wu, Z., Wang, W., Xie, T., Keten, S., Gomez-Bombarelli, R., and Jaakkola, T. Forces are not enough. ColabFit, 2023. https://doi.org/10.60732/62c08514

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_tku3ae1rtxiy_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

Dataset Name

Forces are not enough

Description

Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations.

Dataset authors

Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola

Publication

https://doi.org/10.48550/arXiv.2210.07237

Original data link

https://doi.org/10.5281/zenodo.7196767

License

CC-BY-4.0

Number of unique molecular configurations

294980

Number of atoms

23733532

Elements included

C, H, Li, N, O, P, S

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 Fu, X., Wu, Z., Wang, W., Xie, T., Keten, S., Gomez-Bombarelli, R., and Jaakkola, T. Forces are not enough. ColabFit, 2023. https://doi.org/10.60732/62c08514