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Name water_ice_PNAS_2021
Extended ID water_ice_PNAS_2021_SchranThiemannRoweMullerMarsalekMichaelides__DS_mz0vl4zs7bex_0
Description Dataset generated using a committee-based active learning strategy to build a training dataset for modeling complex aqueous systems.
Authors Christoph Schran
Fabian L. Thiemann
Patrick Rowe
Erich A. Müller
Ondrej Marsalek
Angelos Michaelides
DOI 10.60732/07d278f0

Cite as: Schran, C., Thiemann, F. L., Rowe, P., Müller, E. A., Marsalek, O., and Michaelides, A. "water ice PNAS 2021." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements F (0.04%)
H (39.05%)
O (25.65%)
Mo (2.24%)
S (4.53%)
Ti (2.98%)
B (6.27%)
N (6.27%)
C (12.97%)
Number of Data Objects 1,786
Number of Configurations 1,786
Number of Atoms 681,912
Configuration Sets by Name hexagonal_boron_nitride_nanotubes_water — Simulations of water confined in hexagonal boron nitride nanotubes
carbon_nitride_nanotubes_water — Simulations of water confined in carbon nitride nanotubes
fluoride_water — Simulations of fluoride ions in water
molybdenum_disulphide_water — Simulations of water confined within molybdenum disulphide
sulphate_water — Simulations of sulphate ions in water
rutile_titaniom_dioxide_water — Simulations of water on a rutile titanium dioxide surface
Configuration Sets by ID CS_co46bvkm7yib_0
Data Objects
ColabFit ID DS_mz0vl4zs7bex_0
Files colabfitspec.json

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