Dataset
water_ice_NEP_2023
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| Name | water_ice_NEP_2023 |
|---|---|
| Extended ID | water_ice_NEP_2023__Chen-Berrens-Chan-Fan-Donadio__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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
H (66.67%) O (33.33%) |
| 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) |
| Calculated Properties | |
| ColabFit ID | DS_wm2xs5bhyzcx_0 |
| Files | colabfitspec.json |
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