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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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LaO2SSc
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LaO2SSc
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A2BCD
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HgN2OOs
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HgN2OOs
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A2BCD
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MnN3W
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MnN3W
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A3BC
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MoN2OPt
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MoN2OPt
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HgNO2W
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FIrNORb
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FIrNORb
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ABCDE
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BiCsFO2
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BiCsFO2
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A2BCD
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HgN3Pb
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HgN3Pb
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A3BC
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[
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CsN2OTa
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CsN2OTa
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A2BCD
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HfKO3
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HfKO3
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A3BC
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[
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BFHgNO
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BFHgNO
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ABCDE
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CoLaN2O
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CoLaN2O
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A2BCD
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AlAsNO2
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AlAsNO2
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A2BCD
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A3BC
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A2BCD
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CdN2OTa
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CdN2OTa
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A2BCD
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FNOSbY
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FNOSbY
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A2BCD
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CoLiN3
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A3BC
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O3RhSr
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O3RhSr
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A3BC
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FeNiO3
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FeNiO3
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A3BC
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CoLiN2O
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CoLiN2O
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A2BCD
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FeO3Ti
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FeO3Ti
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A3BC
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[
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[
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CdGaN3
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CdGaN3
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A3BC
|
[
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[
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[
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NO2PdSb
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NO2PdSb
|
A2BCD
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[
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CrFMnNO
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CrFMnNO
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ABCDE
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N2ORhW
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N2ORhW
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A2BCD
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FGaO2Sn
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FGaO2Sn
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A2BCD
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O2ReSSc
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O2ReSSc
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A2BCD
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[
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CoFNOTa
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CoFNOTa
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ABCDE
|
[
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[
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AlO3Tl
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AlO3Tl
|
A3BC
|
[
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[
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[
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DS_sinisy47w8ff_0
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AsN3W
|
AsN3W
|
A3BC
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[
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[
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[
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data/MD/2544/MD_5179316266638798587932544.json
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O2PtRbS
|
O2PtRbS
|
A2BCD
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[
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O3PtRb
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O3PtRb
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A3BC
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[
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[
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CuN2OTi
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CuN2OTi
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A2BCD
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AgHfN2O
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AgHfN2O
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A2BCD
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[
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FLaO2Ti
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FLaO2Ti
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A2BCD
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[
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[
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DS_sinisy47w8ff_0
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DFT-RPBE
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GaMgO3
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GaMgO3
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A3BC
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[
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[
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DS_sinisy47w8ff_0
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DFT-RPBE
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[
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BCuN3
|
BCuN3
|
A3BC
|
[
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[
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[
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DS_sinisy47w8ff_0
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[
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CdGaO3
|
CdGaO3
|
A3BC
|
[
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[
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[
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PO_4920693444255975248371711
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| 2025-04-16T20:58:52
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DS_sinisy47w8ff_0
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DFT-RPBE
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[
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FNbO2Ta
|
FNbO2Ta
|
A2BCD
|
[
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[
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[
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data/MD/7488/MD_3748847767651166569197488.json
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PO_4920355530887022521011077
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| 2025-04-16T17:38:31
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DS_sinisy47w8ff_0
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DFT-RPBE
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NNbO2Te
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NNbO2Te
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A2BCD
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[
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[
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AlCdFNO
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AlCdFNO
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ABCDE
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FGaNaO2
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FGaNaO2
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A2BCD
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[
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[
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N3YZr
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N3YZr
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A3BC
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[
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[
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0.2
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DS_sinisy47w8ff_0
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BaCuNO2
|
BaCuNO2
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A2BCD
|
[
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[
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DS_sinisy47w8ff_0
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[
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CsLiO3
|
CsLiO3
|
A3BC
|
[
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[
0.2,
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0.6
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[
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CoInN2O
|
CoInN2O
|
A2BCD
|
[
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[
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[
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data/MD/2940/MD_1093871284898630876542940.json
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DS_sinisy47w8ff_0
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BFO2Sn
|
BFO2Sn
|
A2BCD
|
[
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[
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data/MD/7680/MD_7799362527277376825557680.json
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AlFLiO2
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AuFNOV
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FKNORb
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End of preview. Expand
in Data Studio
Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench perovskites. ColabFit, 2024. https://doi.org/10.60732/c2d25b5f
Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench perovskites. ColabFit, 2024. https://doi.org/10.60732/c2d25b5fThis 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_sinisy47w8ff_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Matbench perovskites
Description
The Matbench_perovskites dataset is a Matbench v0.1 test dataset for predicting formation energy from crystal structure. Adapted from an original dataset generated by Castelli et al. Refer to the Automatminer/Matbench publication for more details. This dataset contains the energy of formation of the entire 5-atom perovskite cell in eV as calculated by RPBE GGA-DFT. Note the reference state for oxygen was computed from oxygen's chemical potential in water vapor, not as oxygen molecules, to reflect the application for which these perovskites were studied. Matbench is an automated leaderboard for benchmarking state of the art ML algorithms predicting a diverse range of solid materials' properties. It is hosted and maintained by the Materials Project.
Dataset authors
Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp, Anubhav Jain
Publication
https://doi.org/10.1039/C2EE22341D
Original data link
https://matbench.materialsproject.org/
License
MIT
Number of unique molecular configurations
18926
Number of atoms
94630
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Ca, Cd, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, Hf, Hg, In, Ir, K, La, Li, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Si, Sn, Sr, Ta, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
formation energy
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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