Dataset

HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test


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Name :
HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test
Extended ID :
HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test__Cooper-Kastner-Urban-Artrith__DS_jjiywlyfpnme_0
ColabFit ID :
DS_jjiywlyfpnme_0
Files :
colabfitspec.json
Description :
Training and testing 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 :
10.60732/7f3ffd0b https://commons.datacite.org/doi.org/10.60732/7f3ffd0b https://doi.datacite.org/dois/10.60732%2F7f3ffd0b https://doi.org/10.60732/7f3ffd0b Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 bulk water train test." ColabFit, 2023. https://doi.org/10.60732/7f3ffd0b.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
700
Num. Atoms :
134,400
Downloads :
15
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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