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Extended ID MISPR_AtwiBlissMakeevRajput__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

Cite as: Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. "MISPR." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
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
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_z7zfxfkv2h8t_0
Data Objects
ColabFit ID DS_rsao7xrpu9ig_0
Files colabfitspec.json

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