Dataset
Matbench_mp_gap
Download Dataset XYZ file
| Name | Matbench_mp_gap |
|---|---|
| Extended ID | Matbench_mp_gap_DunnWangGanoseDoppJain__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. |
| Elements |
Cu (1.03%) Li (3.41%) Mn (1.49%) O (35.72%) P (3.12%) B (1.57%) Ho (0.25%) Ni (1.14%) Co (1.27%) Er (0.26%) Ir (0.2%) Pr (0.32%) Y (0.42%) As (0.57%) K (0.93%) Sn (0.65%) W (0.36%) F (3.76%) Fe (1.7%) N (1.53%) Nd (0.35%) Se (1.5%) V (1.03%) Ag (0.37%) Pb (0.36%) Tm (0.18%) Cr (0.59%) Ga (0.67%) Pt (0.24%) In (0.44%) Rh (0.29%) U (0.22%) Ca (0.79%) Tl (0.27%) Lu (0.18%) Mg (2.1%) Zn (0.72%) Au (0.22%) Ru (0.23%) Al (1.33%) Pd (0.33%) C (1.31%) Ge (0.86%) H (5.53%) Cl (1.67%) Br (0.71%) Rb (0.51%) Cs (0.44%) Ti (0.75%) Ba (0.87%) Te (0.72%) Pm (0.03%) Zr (0.38%) Hg (0.28%) I (0.79%) Sb (0.63%) S (3.0%) Si (1.75%) Cd (0.4%) Sr (0.71%) Pa (0.01%) Bi (0.59%) Dy (0.24%) Gd (0.16%) Re (0.16%) La (0.62%) Nb (0.5%) Sm (0.29%) Ta (0.31%) Na (1.24%) Tb (0.24%) Mo (0.63%) Yb (0.19%) Sc (0.24%) Ac (0.02%) Be (0.16%) Hf (0.2%) Os (0.08%) Np (0.03%) Th (0.09%) Eu (0.17%) Pu (0.03%) Ce (0.31%) Tc (0.04%) |
| Number of Data Objects | 106,113 |
| 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) |
| Data Objects | Too many to display |
| ColabFit ID | DS_6lq2f26dluql_0 |
| Files | colabfitspec.json |
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