Datasets:

colabfit
/

HO_LiMoNiTi_NPJCM_2020_bulk_water_validation

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_1002487373576758710107069	10024873735767587101070690371073643341523977288503886253405484240290227000742117027518832458786284016894084118657102430875441704327193075811084291632209503	2025-04-16T18:47:34	DS_w3whk1nr1bld_0	1	VASP	DFT-revPBE-D3	-928.665511	[ [ -2.7881210618188654, -0.5023480368265425, 8.463626784193305 ], [ -13.632356360893459, -2.887163431987196, 8.033562528974173 ], [ 14.21030633573922, -3.909623370550848, -13.543207778569728 ], [ -4.930165994855224, 6.979986098377795, 38.4692324862152 ], ...	[]	null	null	null	null	null	null	112.081855	38.085501	null	CO_2928281042441596372573582	2928281042441596372573582883488318227306751748823546172273336911683523280774996428962434150581992795530765338098130552316915570690040923592766785675105142	4582341989867979001059741571110853720531307953768046438683562868717343722735369693237356246605723839849328740151317654489651876681820190367054828881180425	[ [ 12.42, 0, 0 ], [ 0, 12.42, 0 ], [ 0, 0, 12.42 ] ]	[ [ 3.2331631, 3.3496663, 1.14430341 ], [ 0.67805785, 11.69494971, 4.40492837 ], [ 1.78191901, 1.69531013, 8.07305999 ], [ 8.7294196, 2.40226038, 9.54756326 ], [ 2.12476566, 0.73339057, 6.90420137 ], [ 4.28974864, 9.88346911, ...	[ 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-validation-data" ]	null	data/MD/5202/MD_1086845055867124744315202.json	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000790376789445483546990	10007903767894454835469905951954665642830823620217269075041692309868937851213491668369692791407349261978293576108667881136653626365456428810460957963624442	2025-04-16T16:09:21	DS_w3whk1nr1bld_0	1	VASP	DFT-revPBE-D3	-928.06733	[ [ -26.457110894019205, 6.263007437942476, 15.090856175047193 ], [ 26.16197919445138, 7.039661484270814, 9.053366364147985 ], [ -11.334823119089124, 29.731807184869453, -35.991498915424856 ], [ -37.22770565177922, 24.035247196786376, -12.048654782730726 ]...	[]	null	null	null	null	null	null	188.958113	37.596736	null	CO_5175545055079679365133266	5175545055079679365133266817720852561077442782126853560400017019271928808492672412681174733968481282999586397027889462868299294795380569311032413368854042	3993882088964994530630089367342646574012205865131991412710551123392050580226244472381955163550445087840161166749407474178485153997972645241694656011966051	[ [ 12.42, 0, 0 ], [ 0, 12.42, 0 ], [ 0, 0, 12.42 ] ]	[ [ 12.22338171, 8.80087832, 7.85253556 ], [ 2.06588331, 6.84393518, 3.31793506 ], [ 5.86408499, 4.83780648, 1.19704742 ], [ 9.11838507, 10.88289981, 7.02754998 ], [ 6.13385509, 3.75103611, 2.07751625 ], [ 4.69156061, 3.47157382, ...	[ 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-validation-data" ]	null	data/MD/5202/MD_1086845055867124744315202.json	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4916834310186869110949075	4916834310186869110949075954484275965397777584012310282553809304654941010191763854298474567376819536253933978538763487609204322716191630466932269617522641	2025-04-16T16:47:36	DS_w3whk1nr1bld_0	1	VASP	DFT-revPBE-D3	-929.331575	[ [ 18.198138222976564, -11.175291198357927, -13.342512105744028 ], [ -5.577503371379961, -19.393666386249233, -23.791306917176893 ], [ -28.592920065834218, 3.6331989546470553, -3.915289597462702 ], [ 26.64765916888256, -15.25711719942836, 8.237120295381914 ...	[]	null	null	null	null	null	null	115.22724	36.921476	null	CO_5727420985055944855443295	5727420985055944855443295161096809200837339047596505306369139776085719467345257139161834423597024856171177432079224172948379842845156870682100385347044053	8165345547197466997662458251151862077348913131910779295501525641147948306097867855364249825775780591649879054840645711428652978279303111191804197380886364	[ [ 12.42, 0, 0 ], [ 0, 12.42, 0 ], [ 0, 0, 12.42 ] ]	[ [ 1.30313534, 7.66579788, 7.76588383 ], [ 2.11658001, 5.80006436, 3.8038416 ], [ 7.74868076, 2.79790358, 12.20405458 ], [ 10.30581991, 9.09481675, 5.60780897 ], [ 9.10314461, 2.80574792, 0.32227987 ], [ 5.25662515, 2.11001231, ...	[ 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-validation-data" ]	null	data/MD/5202/MD_1086845055867124744315202.json	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4933737272357637549944860	4933737272357637549944860629276626602154644238466480882149831602194789183926892286175366080276013286710091243361580297517095626676165865106301072674422143	2025-04-16T18:16:00	DS_w3whk1nr1bld_0	1	VASP	DFT-revPBE-D3	-929.059256	[ [ -17.867937305442116, 1.3083071132199624, 24.535560094052155 ], [ -43.96661574104046, -48.56692613084988, 26.04972488002664 ], [ -36.988718388653886, -9.629807739752557, -25.256176916798935 ], [ -34.53726040432253, 6.287190196702331, 2.8898687879857388 ...	[]	null	null	null	null	null	null	102.632656	37.294292	null	CO_1094294558733011286199950	10942945587330112861999508043178607820000723652295792509622698029300280334992790064128490990078633482080913700426498815681170351648921941194713745954720599	6932144917291009386610310745458072691619918010216792741770940459363336596290417964137258692487628508476912822326646530030835376568525308067903532782494622	[ [ 12.42, 0, 0 ], [ 0, 12.42, 0 ], [ 0, 0, 12.42 ] ]	[ [ 5.76891836, 6.51724906, 5.26191172 ], [ 6.03255633, 4.42470784, 11.62956946 ], [ 1.94818431, 1.10402311, 1.43222099 ], [ 10.49130814, 6.87723208, 11.9072367 ], [ 0.53213515, 1.43216808, 0.57734569 ], [ 5.90165723, 4.95912815, ...	[ 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-validation-data" ]	null	data/MD/5202/MD_1086845055867124744315202.json	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4936333831302220911682841	"493633383130222091168284143620546929164195092951124389899557120795150670329411570458097867567040280(...TRUNCATED)	2025-04-16T16:00:34	DS_w3whk1nr1bld_0	1	VASP	DFT-revPBE-D3	-928.657635	[[6.466890652527069,33.72840249897594,47.13237478542232],[-10.003994502226094,7.42904607795282,-10.5(...TRUNCATED)	[]	null	null	null	null	null	null	101.971519	35.711443	null	CO_4214060151141627412014388	"421406015114162741201438842492643356356829160367914945671529112516588321686137129435534550247875246(...TRUNCATED)	"808206487722021295701155916403539023412674882523430758761847928888250805105829602312169766506001207(...TRUNCATED)	[ [ 12.42, 0, 0 ], [ 0, 12.42, 0 ], [ 0, 0, 12.42 ] ]	[[0.06122017,0.1359405,1.15711514],[11.25063266,11.23262266,8.07138031],[0.52425789,4.29234082,9.634(...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-validation-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 validation. ColabFit, 2023. https://doi.org/10.60732/142b62c8

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https://materials.colabfit.org/id/DS_w3whk1nr1bld_0

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Dataset Name

HO LiMoNiTi NPJCM 2020 bulk water validation

Description

Validation 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

2112

Number of atoms

405504

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_validation

HO LiMoNiTi -- ColabFit

Collection

Datasets from HO LiMoNiTi (https://doi.org/10.1038/s41524-020-0323-8) in ColabFit format • 5 items • Updated Nov 6, 2025

Cite this dataset Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 bulk water validation. ColabFit, 2023. https://doi.org/10.60732/142b62c8