Dataset

Matbench_mp_gap


Download Dataset XYZ files Download Dataset Parquet files

Name Matbench_mp_gap
Extended ID Matbench_mp_gap__Dunn-Wang-Ganose-Dopp-Jain__DS_6lq2f26dluql_0
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.
Authors Alexander Dunn
Qi Wang
Alex Ganose
Daniel Dopp
Anubhav Jain
DOI 10.60732/fb4d895d
https://commons.datacite.org/doi.org/10.60732/fb4d895d
https://doi.datacite.org/dois/10.60732%2Ffb4d895d
https://doi.org/10.60732/fb4d895d

Cite as: Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. "Matbench mp gap." ColabFit, 2024. https://doi.org/10.60732/fb4d895d.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
electronic_band_gap
Elements Ac (0.02%)
Ag (0.37%)
Al (1.33%)
As (0.57%)
Au (0.22%)
B (1.57%)
Ba (0.87%)
Be (0.16%)
Bi (0.59%)
Br (0.71%)
C (1.31%)
Ca (0.79%)
Cd (0.4%)
Ce (0.31%)
Cl (1.67%)
Co (1.27%)
Cr (0.59%)
Cs (0.44%)
Cu (1.03%)
Dy (0.24%)
Er (0.26%)
Eu (0.17%)
F (3.76%)
Fe (1.7%)
Ga (0.67%)
Gd (0.16%)
Ge (0.86%)
H (5.53%)
Hf (0.2%)
Hg (0.28%)
Ho (0.25%)
I (0.79%)
In (0.44%)
Ir (0.2%)
K (0.93%)
La (0.62%)
Li (3.41%)
Lu (0.18%)
Mg (2.1%)
Mn (1.49%)
Mo (0.63%)
N (1.53%)
Na (1.24%)
Nb (0.5%)
Nd (0.35%)
Ni (1.14%)
Np (0.03%)
O (35.72%)
Os (0.08%)
P (3.12%)
Pa (0.01%)
Pb (0.36%)
Pd (0.33%)
Pm (0.03%)
Pr (0.32%)
Pt (0.24%)
Pu (0.03%)
Rb (0.51%)
Re (0.16%)
Rh (0.29%)
Ru (0.23%)
S (3.0%)
Sb (0.63%)
Sc (0.24%)
Se (1.5%)
Si (1.75%)
Sm (0.29%)
Sn (0.65%)
Sr (0.71%)
Ta (0.31%)
Tb (0.24%)
Tc (0.04%)
Te (0.72%)
Th (0.09%)
Ti (0.75%)
Tl (0.27%)
Tm (0.18%)
U (0.22%)
V (1.03%)
W (0.36%)
Y (0.42%)
Yb (0.19%)
Zn (0.72%)
Zr (0.38%)
Number of Configurations 106,113
Number of Atoms 3,184,984
Links https://matbench.materialsproject.org/
https://doi.org/10.1039/C2EE22341D
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_6lq2f26dluql_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.