Dataset
MISPR
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| Name | MISPR |
|---|---|
| Extended ID | MISPR__Atwi-Bliss-Makeev-Rajput__DS_rsao7xrpu9ig_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 |
| DOI |
10.60732/2b830270
https://commons.datacite.org/doi.org/10.60732/2b830270 https://doi.datacite.org/dois/10.60732%2F2b830270 https://doi.org/10.60732/2b830270 Cite as: Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. "MISPR." ColabFit, 2023. https://doi.org/10.60732/2b830270. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (27.83%) Cl (0.16%) F (18.93%) H (45.48%) N (0.67%) O (6.66%) P (0.04%) S (0.2%) Si (0.03%) |
| Number of Configurations | 503 |
| Number of Atoms | 8,996 |
| Links |
https://doi.org/10.1038/s41598-022-20009-w https://github.com/rashatwi/mispr-dataset |
| 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_3a0ard4xbvjr_0 CS_bdzfi4u70ezm_0 CS_z7zfxfkv2h8t_0 |
| Calculated Properties | |
| ColabFit ID | DS_rsao7xrpu9ig_0 |
| Files | colabfitspec.json |
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