Dataset

MISPR

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Name :

MISPR

Extended ID :

MISPR__Atwi-Bliss-Makeev-Rajput__DS_rsao7xrpu9ig_0

ColabFit ID :

DS_rsao7xrpu9ig_0

Files :

colabfitspec.json

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.

Num. Configurations :

503

Num. Atoms :

8,996

Downloads :

Calculated Property Types :

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%)

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

Configuration Sets by Name :

Configuration Sets by ID :

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