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_4944602050507965807397081 | 4944602050507965807397081340293146529830835003607496232620173666374828342880324898191577123881357811138091485216776451037738867042820326537168984011726119 | 2025-04-16T18:45:06 | DS_fgjil336jos6_0 | 1 | VASP | SCAN | -630.596194 | [
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PO_4940969955322005703421482 | 4940969955322005703421482814840092101265576966616600873726558365557887875420069739630598984652404301772677612157087434017066809476926129801447678574882059 | 2025-04-16T16:45:25 | DS_fgjil336jos6_0 | 1 | VASP | SCAN | -630.546027 | [
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PO_1006078696087664939851962 | 10060786960876649398519623693898861480981075098730765320848019431158416886393133033609787908255163757111993442072712254702970452020236838833981929675491819 | 2025-04-17T18:16:17 | DS_fgjil336jos6_0 | 1 | VASP | SCAN | -631.099489 | [
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PO_1007969810769959102110678 | 10079698107699591021106785313366005130510393464622219070196907547319042635445111965344540113113567963702089470551360763066232007602423858265647803205638506 | 2025-04-16T21:29:37 | DS_fgjil336jos6_0 | 1 | VASP | SCAN | -630.431328 | [
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PO_1006771645612340591126609 | 10067716456123405911266095198682695733972085103794061362681071715712365488168769635901784186659140314975207191563954762826867535315788181340784210031953562 | 2025-04-16T21:29:37 | DS_fgjil336jos6_0 | 1 | VASP | SCAN | -630.392786 | [
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PO_1008940257646817169493181 | 10089402576468171694931818149616888312565069307983023271363366681022078073257290244227902346593191933771988157157426918969566125453448069426159110567840868 | 2025-04-16T19:01:02 | DS_fgjil336jos6_0 | 1 | VASP | SCAN | -630.78393 | [
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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 LiMoNiTi validation. ColabFit, 2023. https://doi.org/10.60732/40d9f4e8
Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 LiMoNiTi validation. ColabFit, 2023. https://doi.org/10.60732/40d9f4e8This 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_fgjil336jos6_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 LiMoNiTi validation
Description
Validation configurations of Li8Mo2Ni7Ti7O32 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
1792
Number of atoms
100352
Elements included
Li, Mo, Ni, O, 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. 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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