Material Composition
stringlengths 7
18
| EnergyAboveHull
float64 0
957
| Formation_energy
float64 -3.21
-0.49
|
|---|---|---|
Ba1Sr7V8O24
| 29.747707
| -2.113335
|
Ba2Bi2Pr4Co8O24
| 106.702335
| -1.311863
|
Ba2Ca6Fe8O24
| 171.608093
| -1.435607
|
Ba2Cd2Pr4Ni8O24
| 284.89819
| -0.868639
|
Ba2Dy6Fe8O24
| 270.007913
| -1.746806
|
Ba2Gd6Fe8O24
| 70.973422
| -1.903262
|
Ba2Ho6Fe8O24
| 291.384616
| -1.730647
|
Ba2La6Co8O24
| 59.634989
| -1.663538
|
Ba2La6Cr8O24
| 16.66841
| -2.244336
|
Ba2La6Fe8O24
| 0
| -2.003513
|
Ba2La6Ga8O24
| 94.50621
| -2.142007
|
Ba2La6Mn8O24
| 43.363721
| -2.058584
|
Ba2La6Ni8O24
| 162.308582
| -1.335043
|
Ba2La6Sc8O24
| 14.094444
| -3.002094
|
Ba2La6Ti8O24
| 14.810052
| -2.830398
|
Ba2La6V8O24
| 53.852034
| -2.352157
|
Ba2Mg6Fe8O24
| 515.805331
| -1.014907
|
Ba2Nd6Fe8O24
| 132.814981
| -1.819951
|
Ba2Pr6Co8O24
| 62.49405
| -1.607424
|
Ba2Pr6Cr8O24
| 33.654984
| -2.125968
|
Ba2Pr6Fe8O24
| 58.88532
| -1.881721
|
Ba2Pr6Ga8O24
| 155.465078
| -2.02267
|
Ba2Pr6Mn8O24
| 51.309016
| -2.003142
|
Ba2Pr6Ni8O24
| 162.892176
| -1.281904
|
Ba2Pr6Sc8O24
| 65.984963
| -2.896168
|
Ba2Pr6Ti8O24
| 10.174512
| -2.755495
|
Ba2Pr6V8O24
| 18.973503
| -2.282408
|
Ba2Sm6Fe8O24
| 178.235739
| -1.79498
|
Ba2Sn2Pr4Ni8O24
| 276.340269
| -1.033511
|
Ba2Sr6Co8O24
| 106.745759
| -1.210713
|
Ba2Sr6Fe4Co4O24
| 109.488956
| -1.340598
|
Ba2Sr6Fe4Ni4O24
| 183.271284
| -1.143709
|
Ba2Sr6Fe6Co2O24
| 105.72218
| -1.410679
|
Ba2Sr6Fe6Ni2O24
| 135.95446
| -1.314627
|
Ba2Sr6Fe7Co1O24
| 113.060644
| -1.433254
|
Ba2Sr6Fe7Ni1O24
| 110.285836
| -1.399374
|
Ba2Sr6Fe8O24
| 89.502961
| -1.479235
|
Ba2Sr6Mn1Fe7O24
| 102.77542
| -1.491472
|
Ba2Sr6Mn2Fe6O24
| 96.036038
| -1.519665
|
Ba2Sr6Mn4Fe4O24
| 86.699751
| -1.563023
|
Ba2Sr6Mn8O24
| 113.886204
| -1.597025
|
Ba2Sr6Ni8O24
| 258.828051
| -0.801693
|
Ba2Sr6V8O24
| 42.133507
| -2.100668
|
Ba2Y6Co8O24
| 113.483054
| -1.643965
|
Ba2Y6Cr8O24
| 101.755733
| -2.163964
|
Ba2Y6Fe8O24
| 84.728965
| -1.913357
|
Ba2Y6Ga8O24
| 184.387405
| -2.066767
|
Ba2Y6Mn8O24
| 91.105988
| -2.029611
|
Ba2Y6Ni8O24
| 152.570887
| -1.381147
|
Ba2Y6Sc8O24
| 94.602562
| -2.939091
|
Ba2Y6Ti8O24
| 66.501249
| -2.781746
|
Ba2Y6V8O24
| 33.004801
| -2.369634
|
Ba3Bi1Pr4Co8O24
| 109.033411
| -1.372961
|
Ba3Bi4La1Fe8O24
| 171.956703
| -1.18079
|
Ba3Cd1Pr4Ni8O24
| 257.075963
| -0.967393
|
Ba3Cd4La1Fe8O24
| 258.66531
| -1.00943
|
Ba3Sn1Pr4Ni8O24
| 263.839575
| -1.047629
|
Ba3Sn4La1Fe8O24
| 285.948164
| -1.230693
|
Ba3Sr3La2Mn1Fe7O24
| 0
| -2.224517
|
Ba4Ba4Mn2Fe6O24
| 271.906598
| -0.93127
|
Ba4Bi4Fe8O24
| 187.391046
| -1.093094
|
Ba4Bi4Zr7Fe1O24
| 138.892855
| -2.193333
|
Ba4Ca4Co4Ni4O24
| 296.095913
| -0.941304
|
Ba4Ca4Co6Ni2O24
| 247.684975
| -1.03977
|
Ba4Ca4Co7Ni1O24
| 212.756631
| -1.099726
|
Ba4Ca4Fe1Co7O24
| 187.894409
| -1.181994
|
Ba4Ca4Fe1Ni7O24
| 332.212137
| -0.817964
|
Ba4Ca4Fe2Co6O24
| 205.56403
| -1.196703
|
Ba4Ca4Fe2Ni6O24
| 317.356871
| -0.902577
|
Ba4Ca4Fe8O24
| 163.185749
| -1.413634
|
Ba4Ca4Mn1Co7O24
| 180.660958
| -1.206799
|
Ba4Ca4Mn1Ni7O24
| 349.605405
| -0.823979
|
Ba4Ca4Mn2Co6O24
| 197.12413
| -1.240287
|
Ba4Ca4Mn2Ni6O24
| 346.087908
| -0.920662
|
Ba4Ca4Mn4Co4O24
| 195.672754
| -1.340437
|
Ba4Ca4Mn4Ni4O24
| 313.722881
| -1.122277
|
Ba4Ca4Mn6Co2O24
| 198.592674
| -1.432124
|
Ba4Ca4Mn6Fe2O24
| 192.010418
| -1.503463
|
Ba4Ca4Mn6Ni2O24
| 234.968862
| -1.345693
|
Ba4Ca4Mn7Co1O24
| 206.610134
| -1.471411
|
Ba4Ca4Mn7Fe1O24
| 192.712755
| -1.517686
|
Ba4Ca4Mn7Ni1O24
| 213.333228
| -1.43966
|
Ba4Ca4Ni4Co4O24
| 330.939913
| -0.90646
|
Ba4Ca4Ni6Co2O24
| 364.707101
| -0.822638
|
Ba4Ca4Ni7Co1O24
| 354.737752
| -0.779144
|
Ba4Cd4Fe8O24
| 278.984665
| -0.909699
|
Ba4Cd4Hf1Zr6Fe1O24
| 98.580755
| -2.235525
|
Ba4Cd4Zr7Fe1O24
| 151.553671
| -2.16402
|
Ba4Ce4Mn8O24
| 119.114168
| -1.936351
|
Ba4Dy4Fe8O24
| 236.177315
| -1.617726
|
Ba4Dy4Mn8O24
| 137.408713
| -1.853919
|
Ba4Er4Mn8O24
| 150.999876
| -1.85051
|
Ba4Gd4Co8O24
| 130.597392
| -1.453169
|
Ba4Gd4Fe8O24
| 108.666855
| -1.71441
|
Ba4Gd4Mn8O24
| 105.693165
| -1.838974
|
Ba4Ho4Fe8O24
| 254.265051
| -1.605109
|
Ba4Ho4Mn8O24
| 144.194572
| -1.852193
|
Ba4La1Mn8Zn3O24
| 244.558934
| -1.296834
|
Ba4La1Zn3Co8O24
| 259.721126
| -0.920564
|
Ba4La1Zn3Fe8O24
| 253.584855
| -1.157167
|
End of preview. Expand
in Data Studio
Predicting the thermodynamic stability of perovskite oxides using machine learning models
Dataset containing DFT-calculated stabilities (as convex hull energies) of 1929 perovskite oxides
Dataset Information
- Source: Foundry-ML
- DOI: 10.18126/qe5y-2dnz
- Year: 2022
- Authors: Li, Wei, Jacobs, Ryan, Morgan, Dane
- Data Type: tabular
Fields
| Field | Role | Description | Units |
|---|---|---|---|
| Material Composition | input | Perovskite composition | |
| EnergyAboveHull | target | DFT-calculated convex hull energy as meV/atom | meV/atom |
| Formation_energy | target | DFT-calculated formation energy relative to pure e | eV/atom |
Splits
- train: train
Usage
With Foundry-ML (recommended for materials science workflows)
from foundry import Foundry
f = Foundry()
dataset = f.get_dataset("10.18126/qe5y-2dnz")
X, y = dataset.get_as_dict()['train']
With HuggingFace Datasets
from datasets import load_dataset
dataset = load_dataset("perovskite_stability_v1.1")
Citation
@misc{https://doi.org/10.18126/qe5y-2dnz
doi = {10.18126/qe5y-2dnz}
url = {https://doi.org/10.18126/qe5y-2dnz}
author = {Li, Wei and Jacobs, Ryan and Morgan, Dane}
title = {Predicting the thermodynamic stability of perovskite oxides using machine learning models}
keywords = {machine learning, foundry}
publisher = {Materials Data Facility}
year = {root=2022}}
License
CC-BY 4.0
This dataset was exported from Foundry-ML, a platform for materials science datasets.
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