Datasets:

colabfit
/

NENCI-2021

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: NENCI-2021

Cite this dataset
Sparrow, Z. M., Ernst, B. G., Joo, P. T., Lao, K. U., and Jr, R. A. D. NENCI-2021. ColabFit, 2023. https://doi.org/10.60732/5d2a1ceb

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This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_0j2smy6relq0_0

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Dataset Name

NENCI-2021

Description

NENCI-2021 is a database of approximately 8000 benchmark Non-Equilibirum Non-Covalent Interaction (NENCI) energies performed on molecular dimers;intermolecular complexes of biological and chemical relevance with a particular emphasis on close intermolecular contacts. Based on dimersfrom the S101 database.

Dataset authors

Zachary M. Sparrow, Brian G. Ernst, Paul T. Joo, Ka Un Lao, Robert A. DiStasio, Jr

Publication

https://doi.org/10.1063/5.0068862

Original data link

https://pubs.aip.org/jcp/article-supplement/199609/zip/184303_1_supplements/

License

CC-BY-4.0

Number of unique molecular configurations

7763

Number of atoms

129402

Elements included

Br, C, Cl, F, H, Li, N, Na, O, P, S

Properties included

energy

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 Sparrow, Z. M., Ernst, B. G., Joo, P. T., Lao, K. U., and Jr, R. A. D. NENCI-2021. ColabFit, 2023. https://doi.org/10.60732/5d2a1ceb