Dataset

Matbench_mp_e_form


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Name Matbench_mp_e_form
Extended ID Matbench_mp_e_form__Dunn-Wang-Ganose-Dopp-Jain__DS_5drebe4tktiu_0
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.
Calculated Property Types atomic_forces
cauchy_stress
formation_energy
Elements Ac (0.02%)
Ag (0.37%)
Al (1.23%)
As (0.55%)
Au (0.21%)
B (1.52%)
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%)
Number of Configurations 132,752
Number of Atoms 3,869,658
Links https://matbench.materialsproject.org/
https://doi.org/10.1038/s41524-020-00406-3
https://doi.org/10.1016/j.commatsci.2014.10.037
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_5drebe4tktiu_0
Files colabfitspec.json

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