Datasets:

colabfit
/

MISPR

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: MISPR

Cite this dataset
Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. MISPR. ColabFit, 2023. https://doi.org/10.60732/2b830270

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_rsao7xrpu9ig_0

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https://materials.colabfit.org

Dataset Name

MISPR

Description

Example dataset for MISPR (Materials Informatics for Structure-Property Relationships) materials science simulation software, with DFT-calculated configuration properties for three different MISPR workflows: nuclear magnetic resonance (NMR) chemical shifts, electrostatic partial charges (ESP) and bond dissociation energies (BDE).

Dataset authors

Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput

Publication

https://github.com/rashatwi/mispr-dataset

Original data link

https://doi.org/10.1038/s41598-022-20009-w

License

CC-BY-4.0

Number of unique molecular configurations

503

Number of atoms

8996

Elements included

C, Cl, F, H, N, O, P, S, Si

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 Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. MISPR. ColabFit, 2023. https://doi.org/10.60732/2b830270