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--- |
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configs: |
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- config_name: default |
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data_files: "co/*.parquet" |
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- config_name: info |
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data_files: "ds.parquet" |
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- config_name: configuration_sets |
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data_files: "cs/*.parquet" |
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- config_name: config_set_mapping |
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data_files: "cs_co_map/*.parquet" |
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license: cc-by-4.0 |
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tags: |
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- molecular dynamics |
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- mlip |
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- interatomic potential |
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pretty_name: MISPR |
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--- |
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### <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> |
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#### This dataset has been curated and formatted for the ColabFit Exchange |
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#### This dataset is also available on the ColabFit Exchange: |
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https://materials.colabfit.org/id/DS_rsao7xrpu9ig_0 |
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#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
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https://materials.colabfit.org |
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<br><hr> |
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# Dataset Name |
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MISPR |
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### Description |
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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). |
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### Dataset authors |
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Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput |
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### Publication |
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https://github.com/rashatwi/mispr-dataset |
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### Original data link |
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https://doi.org/10.1038/s41598-022-20009-w |
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### License |
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CC-BY-4.0 |
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### Number of unique molecular configurations |
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503 |
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### Number of atoms |
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8996 |
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### Elements included |
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C, Cl, F, H, N, O, P, S, Si |
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### Properties included |
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energy |
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<br> |
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<hr> |
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# Usage |
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- `ds.parquet` : Aggregated dataset information. |
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- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata. |
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- `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. |
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- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined). |
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<br> |
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#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
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- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
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- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
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- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
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- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
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- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
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