Dataset

Matbench_perovskites


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Name Matbench_perovskites
Extended ID Matbench_perovskites__Dunn-Wang-Ganose-Dopp-Jain__DS_sinisy47w8ff_0
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.
Authors Alexander Dunn
Qi Wang
Alex Ganose
Daniel Dopp
Anubhav Jain
DOI 10.60732/c2d25b5f
https://commons.datacite.org/doi.org/10.60732/c2d25b5f
https://doi.datacite.org/dois/10.60732%2Fc2d25b5f
https://doi.org/10.60732/c2d25b5f

Cite as: Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. "Matbench perovskites." ColabFit, 2024. https://doi.org/10.60732/c2d25b5f.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
formation_energy
Elements Ag (0.77%)
Al (0.77%)
As (0.77%)
Au (0.77%)
B (0.77%)
Ba (0.77%)
Be (0.77%)
Bi (0.77%)
Ca (0.77%)
Cd (0.77%)
Co (0.77%)
Cr (0.77%)
Cs (0.77%)
Cu (0.77%)
F (5.71%)
Fe (0.77%)
Ga (0.77%)
Ge (0.77%)
Hf (0.77%)
Hg (0.77%)
In (0.77%)
Ir (0.77%)
K (0.77%)
La (0.77%)
Li (0.77%)
Mg (0.77%)
Mn (0.77%)
Mo (0.77%)
N (20.0%)
Na (0.77%)
Nb (0.77%)
Ni (0.77%)
O (31.43%)
Os (0.77%)
Pb (0.77%)
Pd (0.77%)
Pt (0.77%)
Rb (0.77%)
Re (0.77%)
Rh (0.77%)
Ru (0.77%)
S (2.86%)
Sb (0.77%)
Sc (0.77%)
Si (0.77%)
Sn (0.77%)
Sr (0.77%)
Ta (0.77%)
Te (0.77%)
Ti (0.77%)
Tl (0.77%)
V (0.77%)
W (0.77%)
Y (0.77%)
Zn (0.77%)
Zr (0.77%)
Number of Configurations 18,928
Number of Atoms 94,640
Links https://matbench.materialsproject.org/
https://doi.org/10.1039/C2EE22341D
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_sinisy47w8ff_0
Files colabfitspec.json

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