Dataset

NDSC_TUT_2022


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Name :
NDSC_TUT_2022
Extended ID :
NDSC_TUT_2022__Allen-Bartok__DS_oqqwzogut1on_0
ColabFit ID :
DS_oqqwzogut1on_0
Files :
colabfitspec.json
Description :
500 configurations of Mg2 for MD prediction using a model fitted on Al, W, Mg and Si.
Authors :
Connor Allen, Albert P. Bartok
DOI :
10.60732/965983d1 https://commons.datacite.org/doi.org/10.60732/965983d1 https://doi.datacite.org/dois/10.60732%2F965983d1 https://doi.org/10.60732/965983d1 Cite as: Allen, C., and Bartok, A. P. "NDSC TUT 2022." ColabFit, 2023. https://doi.org/10.60732/965983d1.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
500
Num. Atoms :
1,000
Downloads :
15
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Mg (100.0%)
Methods :
IP-GAP
Software :
CASTEP
Publication Link :
https://doi.org/10.1038/s42256-024-00956-x
Data Source Link :
https://github.com/ConnorSA/ndsc_tut
Other Links :
https://doi.org/10.48550/arXiv.2207.11828
Configuration Sets by Name :
Configuration Sets by ID :
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