Dataset

HO_LiMoNiTi_NPJCM_2020_bulk_water_validation


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Name :
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
Extended ID :
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kastner-Urban-Artrith__DS_w3whk1nr1bld_0
ColabFit ID :
DS_w3whk1nr1bld_0
Files :
colabfitspec.json
Description :
Validation configurations of bulk water 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.
Authors :
April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith
DOI :
10.60732/142b62c8 https://commons.datacite.org/doi.org/10.60732/142b62c8 https://doi.datacite.org/dois/10.60732%2F142b62c8 https://doi.org/10.60732/142b62c8 Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 bulk water validation." ColabFit, 2023. https://doi.org/10.60732/142b62c8.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
2,112
Num. Atoms :
405,504
Downloads :
22
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
H (66.67%) O (33.33%)
Methods :
DFT-revPBE+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
Configuration Sets by Name :
Configuration Sets by ID :
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