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[
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9... | 144 | 3 | 0 | [
0,
0,
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] | [
"CFID_mp_desc_data_84k_18770",
"megnet_5663",
"matbench_mp_gap_88712",
"matbench_mp_e_form_100150"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6321/MD_6988852923585641193986321.json | null | {"materials-project-version": "2019.7.30", "volume": 2220.8517073812964, "hash": "6988852923585641193986321461003615452755572584959079323787929136533615114808810478259024949321160225037734041214075717557418952200930070563451365749170100", "id": "MD_6988852923585641193986321"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
End of preview. Expand in Data Studio
Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench mp gap. ColabFit, 2024. https://doi.org/10.60732/fb4d895d
Cite this dataset
Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. Matbench mp gap. ColabFit, 2024. https://doi.org/10.60732/fb4d895dThis 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_6lq2f26dluql_0
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https://materials.colabfit.org
Dataset Name
Matbench mp gap
Description
The Matbench_mp_gap dataset is a Matbench v0.1 test dataset for predicting DFT PBE band gap from structure, adapted from the Materials Project database. Entries having a formation energy (or energy above the convex hull) greater than 150meV and those containing noble gases have been removed. Retrieved April 2, 2019. Refer to the Automatminer/Matbench publication for more details. This dataset contains band gap as calculated by PBE DFT from the Materials Project, in eV. 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
106105
Number of atoms
3184639
Elements included
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Y, Yb, Zn, Zr
Properties included
electronic band gap
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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