Dataset

InP_JPCA2020

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Name :

InP_JPCA2020

Extended ID :

InP_JPCA2020__Cusentino-Wood-Thompson__DS_03ph25s4yepy_0

ColabFit ID :

DS_03ph25s4yepy_0

Files :

colabfitspec.json

Description :

This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Intended to produce an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades.

Authors :

Mary Alice Cusentino, Mitchell A. Wood, Aidan P. Thompson

DOI :

10.60732/50cc0906 https://commons.datacite.org/doi.org/10.60732/50cc0906 https://doi.datacite.org/dois/10.60732%2F50cc0906 https://doi.org/10.60732/50cc0906 Cite as: Cusentino, M. A., Wood, M. A., and Thompson, A. P. "InP JPCA2020." ColabFit, 2023. https://doi.org/10.60732/50cc0906.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

1,802

Num. Atoms :

106,761

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

In (49.95%) P (50.05%)

Methods :

DFT-LDA

Software :

VASP

Publication Link :

https://doi.org/10.1021/acs.jpca.0c02450

Data Source Link :

https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020

Configuration Sets by Name :

Configuration Sets by ID :

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