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---
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
---
### <details><summary>Cite this dataset </summary>Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. _MISPR_. ColabFit, 2023. https://doi.org/10.60732/2b830270</details>
#### 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
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
<br><hr>
# 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
<br>
<hr>
# 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).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
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