Dataset
MISPR
Download Dataset XYZ file
| Name | MISPR |
|---|---|
| Extended ID | MISPR_AtwiBlissMakeevRajput__DS_sq9lx2ya2zsh_0 |
| 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). |
| Authors |
Rasha Atwi Matthew Bliss Maxim Makeev Nav Nidhi Rajput |
| Elements |
C (27.83%) F (18.93%) H (45.48%) O (6.66%) Si (0.03%) N (0.67%) S (0.2%) Cl (0.16%) P (0.04%) |
| Number of Data Objects | 503 |
| Number of Configurations | 503 |
| Number of Atoms | 8,996 |
| Links |
https://github.com/rashatwi/mispr-dataset https://doi.org/10.1038/s41598-022-20009-w |
| Configuration Sets by Name |
MISPR-BDE — Configurations from MISPR dataset produced by the MISPR bond dissociation energy (BDE) workflow MISPR-ESP — Configurations from MISPR dataset produced by the MISPR electrostatic partial charge (ESP) workflows MISPR-NMR — Configurations from MISPR dataset produced by the MISPR nuclear magnetic resonance (NMR) workflow |
| Configuration Sets by ID |
CS_ssjua1yod4bq_0 CS_f9d9i5oo6q47_0 CS_rmvgn216x2ks_0 |
| Data Objects | |
| ColabFit ID | DS_sq9lx2ya2zsh_0 |
| Files | colabfitspec.json |
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