Datasets:

colabfit
/

HDNNP_H2O

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: HDNNP H2O

Cite this dataset
Morawietz, T., and Behler, J. HDNNP H2O. ColabFit, 2023. https://doi.org/10.60732/4f9f05e5

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_in2572v33lon_0

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Dataset Name

HDNNP H2O

Description

Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural network potential (HDNNP).

Dataset authors

Tobias Morawietz, Jörg Behler

Publication

https://doi.org/10.1073/pnas.1602375113

Original data link

https://doi.org/10.5281/zenodo.2634097

License

CC-BY-4.0

Number of unique molecular configurations

14537

Number of atoms

1523796

Elements included

H, 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 Morawietz, T., and Behler, J. HDNNP H2O. ColabFit, 2023. https://doi.org/10.60732/4f9f05e5