Dataset

MISPR


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Species content of dataset


Name :
MISPR
Authors :
Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput
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).
DOI :
https://doi.org/10.60732/2b830270 https://commons.datacite.org/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.
ColabFit ID :
DS_rsao7xrpu9ig_0
Extended ID :
MISPR__Atwi-Bliss-Makeev-Rajput__DS_rsao7xrpu9ig_0
Date Added :
2023-04-28
License :
CC-BY-4.0
Downloads :
28
Num. Configurations :
503
Num. Atoms :
8,996
Calculated Property Types :
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%)
Methods :
DFT-ωB97X DFT-B3LYP
Software :
Gaussian 16
Publication Link :
https://github.com/rashatwi/mispr-dataset
Data Source Link :
https://doi.org/10.1038/s41598-022-20009-w
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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