Datasets:

colabfit
/

water_ice_JCP_2020

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Cite this dataset
Schran, C., Brezina, K., and Marsalek, O. water ice JCP 2020. ColabFit, 2023. https://doi.org/10.60732/d1024453

This dataset has been curated and formatted for the ColabFit Exchange

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Dataset Name

water ice JCP 2020

Description

Starting from a single reference ab initio simulation, we use active learning to expand into new state points and to describe the quantum nature of the nuclei. The final model, trained on 814 reference calculations, yields excellent results under a range of conditions, from liquid water at ambient and elevated temperatures and pressures to different phases of ice, and the air-water interface — all including nuclear quantum effects.

Dataset authors

Christoph Schran, Kyrstof Brezina, Ondrej Marsalek

Publication

https://doi.org/10.1063/5.0016004

Original data link

https://doi.org/10.5281/zenodo.4004590

License

CC0-1.0

Number of unique molecular configurations

8814

Number of atoms

2304144

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. If cs/ 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:

Downloads last month: 8

Size of downloaded dataset files:

59.7 MB

Size of the auto-converted Parquet files: