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End of preview. Expand in Data Studio
Cite this dataset
Chen, Z., Berrens, M. L., Chan, K., Fan, Z., and Donadio, D. water ice NEP 2023. ColabFit, 2023. https://doi.org/10.60732/39dba9fb
Cite this dataset
Chen, Z., Berrens, M. L., Chan, K., Fan, Z., and Donadio, D. water ice NEP 2023. ColabFit, 2023. https://doi.org/10.60732/39dba9fbThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_wm2xs5bhyzcx_0
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Dataset Name
water ice NEP 2023
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
Dataset authors
Zekun Chen, Margaret L. Berrens, Kam-Tung Chan, Zheyong Fan, Davide Donadio
Publication
https://doi.org/10.26434/chemrxiv-2023-sr496
Original data link
https://github.com/ZKC19940412/water_ice_nep
License
CC-BY-4.0
Number of unique molecular configurations
814
Number of atoms
216144
Elements included
H, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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