Dataset

NDSC_TUT_2022


Download Original Data Files 50.9 KB
Download Dataset Parquet Files 193.8 KB
Download Dataset XYZ Files 63.5 KB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

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 :
19
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 :
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.