Datasets:

colabfit
/

Matbench_perovskites

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: mit
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Matbench perovskites

Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench perovskites. ColabFit, 2024. https://doi.org/10.60732/c2d25b5f

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https://materials.colabfit.org/id/DS_sinisy47w8ff_0

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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. If cs/ 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).

Cite this dataset Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench perovskites. ColabFit, 2024. https://doi.org/10.60732/c2d25b5f