Datasets:

colabfit
/

HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test

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	nperiodic_dimensions 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_4961693100873917319588742	4961693100873917319588742827408538374580377552454792728305571007173473876816511787890325772302642672362837498008548329871998373324462720817838003801070840	2025-04-16T16:29:57	DS_jjiywlyfpnme_0	1	VASP	DFT-revPBE-D3	-929.009698	[ [ 8.467107120465823, 15.163996026858928, -16.652444964584948 ], [ 2.8167039016988613, -6.060957998662064, -1.8254491642863724 ], [ 12.15565349005872, -4.054075557488923, -2.1603141133853976 ], [ 3.3377880662586215, 8.253828630628595, -11.373068994260233 ...	[]	null	null	null	null	null	null	104.86205	36.531242	null	CO_4236984056341367256625150	4236984056341367256625150505484985357466453720548846905750835751712411421467986395224714283030856785160130503416063901118690375026304460230261834842443963	4739597822622511927462508740619467407853656273853623974213866890228955582439413702234135121098788396662398028877412653820186672078529668993053558867083084	[ [ 12.42, 0, 0 ], [ 0, 12.42, 0 ], [ 0, 0, 12.42 ] ]	[ [ 11.93876301, 2.65556752, 6.62248658 ], [ 7.55675363, 2.09988529, 1.27371248 ], [ 2.28796098, 10.21501704, 4.85141992 ], [ 8.05455605, 7.34733182, 0.43463964 ], [ 1.1025152, 11.30805914, 4.23764898 ], [ 3.62603055, 2.00045115, ...	[ true, true, true ]	H128O64	H2O	A2B	[ "H", "O" ]	[ 0.6666666666666666, 0.3333333333333333 ]	[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1...	192	2	3	[ 1, 1, 1 ]	[ "liquid-64water-AIMD-RPBE-D3-train-test-data" ]	null	data/MD/5202/MD_1086845055867124744315202.json	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007090599121758527324984	"100709059912175852732498489495707685766639804612039274938657724556307227980194786190542205640210590(...TRUNCATED)	2025-04-16T21:09:01	DS_jjiywlyfpnme_0	1	VASP	DFT-revPBE-D3	-927.560319	[[-6.344943642400448,-32.033461591087175,4.650899621795046],[12.93033144553397,8.750328668484642,-19(...TRUNCATED)	[]	null	null	null	null	null	null	121.967113	37.538327	null	CO_4740887781737134078620050	"474088778173713407862005048858664708162540488473945224770952190980587124249003967679574267105077539(...TRUNCATED)	"737697611237018658960406157105851886016069752172344343434979795160225415780777474886935586773623967(...TRUNCATED)	[ [ 12.42, 0, 0 ], [ 0, 12.42, 0 ], [ 0, 0, 12.42 ] ]	[[8.89111583,5.06312403,1.78983204],[4.98585512,4.67117579,12.41019404],[4.7169605,5.61517999,9.9678(...TRUNCATED)	[ true, true, true ]	H128O64	H2O	A2B	[ "H", "O" ]	[ 0.6666666666666666, 0.3333333333333333 ]	[1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1(...TRUNCATED)	192	2	3	[ 1, 1, 1 ]	[ "liquid-64water-AIMD-RPBE-D3-train-test-data" ]	null	data/MD/5202/MD_1086845055867124744315202.json	null	null	null	"{\"hash\": \"10868450558671247443152026947160338505683745266658651051718065983487878962987857602829(...TRUNCATED)

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Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 bulk water train test. ColabFit, 2023. https://doi.org/10.60732/7f3ffd0b

This dataset has been curated and formatted for the ColabFit Exchange

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https://materials.colabfit.org/id/DS_jjiywlyfpnme_0

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Dataset Name

HO LiMoNiTi NPJCM 2020 bulk water train test

Description

Training and testing configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.

Dataset authors

April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith

Publication

https://doi.org/10.1038/s41524-020-0323-8

Original data link

https://doi.org/10.24435/materialscloud:2020.0037/v1

License

CC-BY-4.0

Number of unique molecular configurations

700

Number of atoms

134400

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:

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Collection including colabfit/HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test

HO LiMoNiTi -- ColabFit

Collection

Datasets from HO LiMoNiTi (https://doi.org/10.1038/s41524-020-0323-8) in ColabFit format • 5 items • Updated May 13

Cite this dataset Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 bulk water train test. ColabFit, 2023. https://doi.org/10.60732/7f3ffd0b