23 Single-Element DNPs -- ColabFit
Collection
Datasets from "23 Single-Element DNPs" in ColabFit format • 24 items • Updated
Datasets:
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000089023766765094521389 | 10000890237667650945213892492748398802284752140138390528595076801867992850731985021237231887765809050312061579140271151607677228502997578200231309773085780 | 2025-04-16T18:47:56 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -396.034332 | [
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"Ti_iter0_Ti_iter0_T475_10_diamond_elastic_B222_dist03_4_2"
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PO_1001962989409629014759022 | 10019629894096290147590223704964222181126373759616775228678833971448321498640254007691210013719920810680879886371264616415802358409323382600651974171837667 | 2025-04-16T16:54:22 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -121.425591 | [
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PO_1002090991195060017035958 | 100209099119506001703595861114970472876576219949712632847190797292952445878299897052975266422857784169505699310146261954031587126775114038192803592400033 | 2025-04-17T18:16:17 | DS_ofpcyxez6xsc_0 | 4 | VASP | DFT-PBE | -108.087738 | [
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"Ti_iter0_... | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4378/MD_2275595426848916713834378.json | null | {"materials-project-id": "mp-73", "hash": "2275595426848916713834378981861073983215179165084176337664794328419396869163569925931834818735587019196703001808833015158028201845743258831827431796713054", "id": "MD_2275595426848916713834378"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002235779782560627736494 | 10022357797825606277364944057933645446041128989599490305075958669224858598349792802158638133657316031367287525144118887398365817372238286063835186302609821 | 2025-04-16T17:45:43 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -158.833405 | [
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] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8772/MD_2869600345356774298848772.json | null | {"materials-project-id": "mp-72", "hash": "2869600345356774298848772036730515147886840907624923165656409369975771528794207586429498276831230908232400743212327513523261102073303961661514267200513331", "id": "MD_2869600345356774298848772"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002158994949451904247920 | 10021589949494519042479203785059159906040149722609470098444336741404567384962389496634565247073785804798032363206106895719991485188119189040048132071227424 | 2025-04-16T20:35:19 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -164.34761 | [
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PO_4913552887967714527197067 | 4913552887967714527197067321235254737069579433380119205195937718930399295628702122660260968509562693168948579841161940723047892885093704726577417358889132 | 2025-04-16T15:45:48 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -171.553253 | [
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PO_4926854975104739277118215 | 4926854975104739277118215366778670303206991539050715342037814290274742487968349720032764375896501854225719347572069644624917170271977460958571043835887168 | 2025-04-16T18:34:37 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -183.427353 | [
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PO_4933396236561140571838770 | 4933396236561140571838770564114549756528061639172722318174206248710484415675874604376493597977824774714831522973651282477639590124884993422872049754813528 | 2025-04-16T17:13:46 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -121.072716 | [
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PO_4933431110656533082561240 | 4933431110656533082561240634384743001592262180171766479810174784638164168472990473524614393011544080728617879705503266319060142236748297623752095237402930 | 2025-04-16T21:27:46 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -121.686562 | [
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PO_4931576589670156970931561 | 4931576589670156970931561249500965879148956226274433246248506107331597374217256425355180203501600545313413738754755122501741325785219757473655818688258156 | 2025-04-16T18:33:21 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -385.655243 | [
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PO_4939123066539735387055857 | 4939123066539735387055857315965463624512665125859805649259649082641359318411795620855325765350961782258378033802460060792924839872785620061789269297688462 | 2025-04-16T18:03:12 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -59.100174 | [
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3.251499891281128
],
[
2.95886492729187,
-4.226950168609619,
3.251499891281128
],
[
2.95886492729187,
4.226950168609619,
-3.251499891281128
]
] | [
[
3.010340929031372,
-4.097301006317139,
3.1732630729675293
],
[
1.5083600282669067,
5.944904804229736,
-1.5887099504470825
],
[
1.5047149658203125,
-1.586374044418335,
1.6313469409942627
],
[
-0.005628000013530254,
0.02258799970149994,
3.363193988800049
... | [
true,
true,
true
] | Ti8 | Ti | A | [
"Ti"
] | [
1
] | [
22,
22,
22,
22,
22,
22,
22,
22
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Ti_iter0_Ti_iter0_T475_3_mp-73_elastic4_B222_dist03_2_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4378/MD_2275595426848916713834378.json | null | {"materials-project-id": "mp-73", "hash": "2275595426848916713834378981861073983215179165084176337664794328419396869163569925931834818735587019196703001808833015158028201845743258831827431796713054", "id": "MD_2275595426848916713834378"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
End of preview. Expand in Data Studio
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Ti. ColabFit, 2023. https://doi.org/10.60732/f08eba7c
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Ti. ColabFit, 2023. https://doi.org/10.60732/f08eba7cThis 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_ofpcyxez6xsc_0
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Dataset Name
23-Single-Element-DNPs RSCDD 2023-Ti
Description
Configurations of Ti from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
Dataset authors
Christopher M. Andolina, Wissam A. Saidi
Publication
https://doi.org/10.1039/D3DD00046J
Original data link
https://github.com/saidigroup/23-Single-Element-DNPs
License
GPL-3.0-only
Number of unique molecular configurations
5436
Number of atoms
148209
Elements included
Ti
Properties included
energy, atomic forces, cauchy stress
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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