Dataset

HO_LiMoNiTi_NPJCM_2020_water_clusters


Download Original Data Files 1.4 MB
Download Dataset Parquet Files 2.4 MB
Download Dataset XYZ Files 1.3 MB
Find on Hugging Face 🤗
View the HO_LiMoNiTi family of datasets

Species content of dataset


Name :
HO_LiMoNiTi_NPJCM_2020_water_clusters
Authors :
April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith
Description :
Configurations of water clusters from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
DOI :
https://doi.org/10.60732/b633b325 https://commons.datacite.org/doi.org/10.60732/b633b325
Cite As :
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 water clusters." ColabFit, 2023. https://doi.org/10.60732/b633b325.
ColabFit ID :
DS_or3nu4t64mvk_0
Extended ID :
HO_LiMoNiTi_NPJCM_2020_water_clusters__Cooper-Kastner-Urban-Artrith__DS_or3nu4t64mvk_0
Date Added :
2023-12-07
License :
CC-BY-4.0
Downloads :
25
Num. Configurations :
1,847
Num. Atoms :
33,246
Calculated Property Types :
atomic_forces energy
Elements :
H (66.67%) O (33.33%)
Methods :
DFT-BLYP+D3
Software :
VASP
Publication Link :
https://doi.org/10.1038/s41524-020-0323-8
Data Source Link :
https://doi.org/10.24435/materialscloud:2020.0037/v1
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Dataset viewer powered by Hugging Face
Report an issue with this dataset

Related Datasets

HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_train
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation

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.