HO LiMoNiTi -- ColabFit
Collection
Datasets from HO LiMoNiTi (https://doi.org/10.1038/s41524-020-0323-8) in ColabFit format • 5 items • Updated
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_1002266851997951235135469 | 10022668519979512351354693778917816510844363894914539134831324829493973694600970809203598878372842158246715123064113858292845928484441582971211427016530622 | 2025-04-16T16:52:26 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.726738 | [
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PO_4914904659042392354793763 | 4914904659042392354793763671168504205017494399875260498482062383789779597109787569431148672000053528051076946748139874455492883327597065219649781908144734 | 2025-04-16T21:21:56 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.718255 | [
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PO_1004891267946062774156404 | 10048912679460627741564043956139658992574706323027440817414152988107600808183638585355541892260774285549992493715822129764871628884421526258087196780186647 | 2025-04-16T21:13:40 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.725688 | [
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PO_4986905932289900794335490 | 4986905932289900794335490051045226117502974055427259385867634138916173217414523592409075648322975304125925794516401494555688092793039789517460795488712664 | 2025-04-16T21:27:46 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.721108 | [
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PO_4983563105578826666646291 | 4983563105578826666646291582209151216193916032523622244917224011962352376716450266403912613156863644296173215683217106628718261315340643246806652512100461 | 2025-04-16T18:35:23 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.705867 | [
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PO_4526677352724899432832711 | 4526677352724899432832711985290217408368639213695494205838684014559515066392834018225741310014711155285504923486318516739886860572506983218100324293948929 | 2025-04-16T21:22:14 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.714587 | [
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PO_1052294943148575291550007 | 10522949431485752915500077323685740657450692519737205985032192804693476653782578478924215001869983835971493160396592979012866265673734017847566183685889505 | 2025-04-16T17:19:09 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.715462 | [
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PO_4546131757875698870981463 | 4546131757875698870981463271165330903541345228236169698842638356765156182428424672889846147418472149334631669362118168683992078924227489040503815109226335 | 2025-04-17T17:56:16 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.731037 | [
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PO_4548269322682477641035708 | 4548269322682477641035708906259749543384143002943316661650029765888929785184634769759416706339141415243741068977191265161095987583934924169412428394765814 | 2025-04-16T20:05:02 | DS_or3nu4t64mvk_0 | 1 | VASP | DFT-BLYP-D3 | -458.726038 | [
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End of preview. Expand in Data Studio
Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 water clusters. ColabFit, 2023. https://doi.org/10.60732/b633b325
Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 water clusters. ColabFit, 2023. https://doi.org/10.60732/b633b325This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_or3nu4t64mvk_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HO LiMoNiTi NPJCM 2020 water clusters
Description
Configurations of water clusters 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
1847
Number of atoms
33246
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. Ifcs/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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