Dataset

InP_JPCA2020


Download Original Data Files 1.4 MB
Download Dataset Parquet Files 3.0 MB
Download Dataset XYZ Files 3.8 MB
Find on Hugging Face 🤗

Species content of dataset


Name :
InP_JPCA2020
Authors :
Mary Alice Cusentino, Mitchell A. Wood, Aidan P. Thompson
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.
DOI :
https://doi.org/10.60732/50cc0906 https://commons.datacite.org/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.
ColabFit ID :
DS_03ph25s4yepy_0
Extended ID :
InP_JPCA2020__Cusentino-Wood-Thompson__DS_03ph25s4yepy_0
Date Added :
2023-07-30
License :
GPL-2.0
Downloads :
25
Num. Configurations :
1,802
Num. Atoms :
106,761
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Dataset viewer powered by Hugging Face
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.