Dataset

water_ice_NEP_2023


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Name water_ice_NEP_2023
Extended ID water_ice_NEP_2023_ChenBerrensChanFanDonadio__DS_wm2xs5bhyzcx_0
Description The main part of the dataset consists of structures of liquid water at 300 K from first-principles molecular dynamics (FPMD) simulations using a hybrid density functional with dispersion corrections. The dataset is expanded to include nuclear quantum effects by adding structures from path-integral molecular dynamics (PIMD) simulations. The final dataset contains 814 structures of liquid water at different temperatures and pressures, water slab, and ice Ih and ice VIII. These systems cover a wide range of structural and dynamical properties of water and ice. This dataset builds on the dataset from Schran, et al (2020) https://doi.org/10.1063/5.0016004
Authors Zekun Chen
Margaret L. Berrens
Kam-Tung Chan
Zheyong Fan
Davide Donadio
DOI 10.60732/39dba9fb
https://commons.datacite.org/doi.org/10.60732/39dba9fb
https://doi.datacite.org/dois/10.60732%2F39dba9fb
https://doi.org/10.60732/39dba9fb

Cite as: Chen, Z., Berrens, M. L., Chan, K., Fan, Z., and Donadio, D. "water ice NEP 2023." ColabFit, 2023. https://doi.org/10.60732/39dba9fb.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements H (66.67%)
O (33.33%)
Number of Data Objects 814
Number of Configurations 814
Number of Atoms 216,144
Links https://github.com/ZKC19940412/water_ice_nep
https://doi.org/10.26434/chemrxiv-2023-sr496
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_wm2xs5bhyzcx_0
Files colabfitspec.json

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