Dataset
Matbench_perovskites
Download Dataset XYZ file
| Name | Matbench_perovskites |
|---|---|
| Extended ID | Matbench_perovskites_DunnWangGanoseDoppJain__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. |
| Elements |
O (31.43%) Pt (0.77%) S (2.86%) W (0.77%) Li (0.77%) Te (0.77%) Ga (0.77%) Ti (0.77%) K (0.77%) Sn (0.77%) Ag (0.77%) N (20.0%) Cs (0.77%) F (5.71%) Sr (0.77%) Ta (0.77%) In (0.77%) Ba (0.77%) Ca (0.77%) Ni (0.77%) Ge (0.77%) Pd (0.77%) Zr (0.77%) Hf (0.77%) Zn (0.77%) Cu (0.77%) Mo (0.77%) Na (0.77%) Be (0.77%) Co (0.77%) Cr (0.77%) B (0.77%) Re (0.77%) Sc (0.77%) Al (0.77%) Bi (0.77%) Os (0.77%) Fe (0.77%) La (0.77%) Ir (0.77%) Mg (0.77%) Au (0.77%) Hg (0.77%) Sb (0.77%) Ru (0.77%) Y (0.77%) As (0.77%) Pb (0.77%) Rh (0.77%) Tl (0.77%) Rb (0.77%) Nb (0.77%) Mn (0.77%) Cd (0.77%) V (0.77%) Si (0.77%) |
| Number of Data Objects | 18,928 |
| 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) |
| Data Objects | Too many to display |
| ColabFit ID | DS_sinisy47w8ff_0 |
| Files | colabfitspec.json |
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