Datasets:

colabfit
/

water_ice_PNAS_2021

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
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PO_4915459535435477502375573	"491545953543547750237557344792274676635651631392181186976042497593642833095076366934023327824151710(...TRUNCATED)	2025-04-16T21:30:02	DS_mz0vl4zs7bex_0	1	CP2K	DFT-revPBE0-D3	-3,026.013277	[[-0.001734,-0.009246,0.034901],[0.015137,-0.007055,-0.009164],[0.010381,-0.004395,0.023778],[-0.018(...TRUNCATED)	[]	null	null	null	null	null	null	0.092352	0.028682	null	CO_9808304129350836058619950	"980830412935083605861995023592030583721132462436509862625537732921045843222191522862109500196947696(...TRUNCATED)	"312738999952952491169301637449000820698906107120380415307995364519703688898048423841081080732851094(...TRUNCATED)	[ [ 50.296527, 0, 0 ], [ 0, 50.296527, 0 ], [ 0, 0, 28.475984 ] ]	[[40.843097,27.677798,0.138745],[39.641474,30.107639,0.24033],[39.082541,31.322332,2.61595],[37.7498(...TRUNCATED)	[ true, true, true ]	H136B144N144O68	B36H34N36O17	A36B36C34D17	[ "B", "H", "N", "O" ]	[ 0.2926829268292683, 0.2764227642276423, 0.2926829268292683, 0.13821138211382114 ]	[5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7,5,7(...TRUNCATED)	492	4	[ 0, 0, 0 ]	[ "bnnt-h2o_249" ]	null	data/MD/0763/MD_6823661953439167175360763.json	null	null	null	"{\"input\": {\"basis-set\": {\"value\": \"TZV2P\"}, \"energy-cutoff\": {\"value\": 400, \"units\": (...TRUNCATED)

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Cite this dataset
Schran, C., Thiemann, F. L., Rowe, P., Müller, E. A., Marsalek, O., and Michaelides, A. water ice PNAS 2021. ColabFit, 2023. https://doi.org/10.60732/07d278f0

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Dataset Name

water ice PNAS 2021

Description

Dataset generated using a committee-based active learning strategy to build a training dataset for modeling complex aqueous systems.

Dataset authors

Christoph Schran, Fabian L. Thiemann, Patrick Rowe, Erich A. Müller, Ondrej Marsalek, Angelos Michaelides

Publication

https://doi.org/10.1073/pnas.2110077118

Original data link

https://doi.org/10.5281/zenodo.5235246

License

CC-BY-SA-4.0

Number of unique molecular configurations

1786

Number of atoms

681912

Elements included

B, C, F, H, Mo, N, O, S, Ti

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:

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Cite this dataset Schran, C., Thiemann, F. L., Rowe, P., Müller, E. A., Marsalek, O., and Michaelides, A. water ice PNAS 2021. ColabFit, 2023. https://doi.org/10.60732/07d278f0