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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0.2,
0.2,
0.2,
0.4
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[
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"matbench_perovskites_11470"
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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
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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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