Name: Matbench mp gap
License: MIT

Dataset

Matbench_mp_gap

Download Original Data Files 113.2 MB

Download Dataset Parquet Files 104.0 MB

Download Dataset XYZ Files 61.9 MB

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Species content of dataset

Name :

Matbench_mp_gap

Authors :

Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp, Anubhav Jain

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.

DOI :

https://doi.org/10.60732/fb4d895d https://commons.datacite.org/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.

ColabFit ID :

DS_6lq2f26dluql_0

Extended ID :

Matbench_mp_gap__Dunn-Wang-Ganose-Dopp-Jain__DS_6lq2f26dluql_0

Date Added :

2024-01-04

License :

MIT

Downloads :

232

Num. Configurations :

106,105

Num. Atoms :

3,184,639

Calculated Property Types :

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

Publication Link :

https://doi.org/10.1039/C2EE22341D

Data Source Link :

https://matbench.materialsproject.org/

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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 Calculated Property Types: 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 Number of Configurations: 106,105 Number of Atoms: 3,184,639 Publication Link: https://doi.org/10.1039/C2EE22341D Data Source Link: https://matbench.materialsproject.org/

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