Dataset

Matbench_mp_e_form




Species content of dataset


Dataset viewer powered by Hugging Face

Name :
Matbench_mp_e_form
ColabFit ID :
Description :
Matbench v0.1 test dataset for predicting DFT formation energy from structure. Adapted from Materials Project database. Entries having formation energy more than 2.5eV and those containing noble gases are removed. Retrieved April 2, 2019. For benchmarking w/ nested cross validation, the order of the dataset must be identical to the retrieved data; refer to the Automatminer/Matbench publication for more details.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 :
10.60732/3cef7b09 https://commons.datacite.org/doi.org/10.60732/3cef7b09 https://doi.datacite.org/dois/10.60732%2F3cef7b09 https://doi.org/10.60732/3cef7b09 Cite as: Dunn, A., Wang, Q., Ganose, A., Dopp, D., and Jain, A. "Matbench mp e form." ColabFit, 2024. https://doi.org/10.60732/3cef7b09.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
132,741
Num. Atoms :
3,869,238
Downloads :
144
Calculated Property Types :
cauchy_stress formation_energy
Elements :
Ac (0.02%) Ag (0.37%) Al (1.23%) As (0.55%) Au (0.21%) B (1.51%) Ba (0.79%) Be (0.17%) Bi (0.57%) Br (0.72%) C (2.32%) Ca (0.77%) Cd (0.37%) Ce (0.32%) Cl (1.75%) Co (1.15%) Cr (0.59%) Cs (0.4%) Cu (0.97%) Dy (0.22%) Er (0.23%) Eu (0.15%) F (3.66%) Fe (1.59%) Ga (0.6%) Gd (0.14%) Ge (0.77%) H (5.93%) Hf (0.19%) Hg (0.27%) Ho (0.22%) I (0.75%) In (0.4%) Ir (0.18%) K (0.93%) La (0.56%) Li (2.91%) Lu (0.16%) Mg (2.62%) Mn (1.34%) Mo (0.66%) N (2.21%) Na (1.17%) Nb (0.47%) Nd (0.32%) Ni (1.02%) Np (0.03%) O (35.82%) Os (0.1%) P (2.79%) Pa (0.01%) Pb (0.33%) Pd (0.31%) Pm (0.02%) Pr (0.29%) Pt (0.24%) Pu (0.04%) Rb (0.49%) Re (0.16%) Rh (0.27%) Ru (0.22%) S (2.99%) Sb (0.63%) Sc (0.22%) Se (1.44%) Si (1.87%) Sm (0.26%) Sn (0.63%) Sr (0.65%) Ta (0.29%) Tb (0.21%) Tc (0.04%) Te (0.69%) Th (0.09%) Ti (0.71%) Tl (0.26%) Tm (0.16%) U (0.24%) V (0.95%) W (0.41%) Y (0.4%) Yb (0.21%) Zn (0.7%) Zr (0.36%)
Methods :
DFT-undefined
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

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.