Datasets:

colabfit
/

Matbench_mp_gap

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 mp gap

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

This 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. 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 mp gap. ColabFit, 2024. https://doi.org/10.60732/fb4d895d