colabfit/mbGDML_maldonado_2023

Cite this dataset

Maldonado, A. M. mbGDML maldonado 2023. ColabFit, 2023. https://doi.org/10.60732/717087e2

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_e94my2wrh074_0

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Dataset Name

mbGDML maldonado 2023

Description

Configurations of water, acetonitrile and methanol, simulated with ASE and modeled using a variety of software and methods: GAP, SchNet, GDML, ORCA and mbGDML. Forces and potential energy included; metadata includes kinetic energy and velocities.

Dataset authors

Alex M. Maldonado

Publication

https://doi.org/10.26434/chemrxiv-2023-wdd1r

Original data link

https://doi.org/10.5281/zenodo.7112197

License

CC-BY-4.0

Number of unique molecular configurations

24509

Number of atoms

711324

Elements included

C, H, N, O

Properties included

energy, atomic forces

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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).
  

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema