Dataset

Matbench_mp_gap




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Name :
Matbench_mp_gap
ColabFit ID :
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.
Num. Configurations :
106,105
Num. Atoms :
3,184,639
Downloads :
107
Calculated Property Types :
cauchy_stress electronic_band_gap
Elements :
Ac (0.02%) Ag (0.37%) Al (1.32%) 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 (0.45%) 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 (3.13%) 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%)
Methods :
DFT-PBE
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

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