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End of preview. Expand
in Data Studio
Cite this dataset
Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. MISPR. ColabFit, 2023. https://doi.org/10.60732/2b830270
Cite this dataset
Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. MISPR. ColabFit, 2023. https://doi.org/10.60732/2b830270This 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
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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. Ifcs/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:
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