Dataset

Alex_MP-20_validation


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Name Alex_MP-20_validation
Extended ID Alex_MP-20_validation__Zeni-Pinsler-Zugner-Fowler-Horton-Fu-Wang-Shysheya-Crabbe-Ueda-Sordillo-Sun-Smith-Nguyen-Schulz-Lewis-Huang-Lu-Zhou-Yang-Hao-Li-Yang-Li-Tomioka-Xie__DS_2dgg8tui3p9x_0
Description The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
Authors Claudio Zeni
Robert Pinsler
Daniel Zügner
Andrew Fowler
Matthew Horton
Xiang Fu
Zilong Wang
Aliaksandra Shysheya
Jonathan Crabbé
Shoko Ueda
Roberto Sordillo
Lixin Sun
Jake Smith
Bichlien Nguyen
Hannes Schulz
Sarah Lewis
Chin-Wei Huang
Ziheng Lu
Yichi Zhou
Han Yang
Hongxia Hao
Jielan Li
Chunlei Yang
Wenjie Li
Ryota Tomioka
Tian Xie
DOI None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

Cite as: Zeni, C., Pinsler, R., Zügner, D., Fowler, A., Horton, M., Fu, X., Wang, Z., Shysheya, A., Crabbé, J., Ueda, S., Sordillo, R., Sun, L., Smith, J., Nguyen, B., Schulz, H., Lewis, S., Huang, C., Lu, Z., Zhou, Y., Yang, H., Hao, H., Li, J., Yang, C., Li, W., Tomioka, R., and Xie, T. "Alex MP-20 validation." ColabFit, 2025. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types electronic_band_gap
energy_above_hull
Elements
Ag (1.87%)
Al (1.46%)
As (0.87%)
Au (1.87%)
B (0.4%)
Ba (1.38%)
Be (0.37%)
Bi (0.98%)
Br (2.42%)
C (0.38%)
Ca (1.19%)
Cd (1.85%)
Ce (1.07%)
Cl (2.77%)
Co (0.81%)
Cr (0.31%)
Cs (1.21%)
Cu (1.64%)
Dy (1.69%)
Er (1.6%)
Eu (0.17%)
F (2.99%)
Fe (0.6%)
Ga (1.97%)
Gd (0.05%)
Ge (0.99%)
H (1.07%)
Hf (0.48%)
Hg (1.9%)
Ho (1.64%)
I (1.75%)
In (1.94%)
Ir (0.85%)
K (1.37%)
La (1.99%)
Li (2.05%)
Lu (0.25%)
Mg (1.29%)
Mn (0.62%)
Mo (0.24%)
N (0.82%)
Na (1.61%)
Nb (0.32%)
Nd (1.88%)
Ni (1.36%)
O (5.95%)
Os (0.3%)
P (0.73%)
Pb (1.21%)
Pd (2.12%)
Pr (1.88%)
Pt (1.39%)
Rb (1.35%)
Re (0.14%)
Rh (1.46%)
Ru (0.66%)
S (2.99%)
Sb (0.87%)
Sc (1.3%)
Se (2.99%)
Si (0.9%)
Sm (1.52%)
Sn (1.36%)
Sr (1.14%)
Ta (0.3%)
Tb (1.7%)
Te (2.21%)
Ti (0.62%)
Tl (2.25%)
Tm (1.63%)
V (0.4%)
W (0.16%)
Y (1.59%)
Yb (0.17%)
Zn (1.77%)
Zr (0.65%)
Number of Configurations 67,521
Number of Atoms 647,222
Publication Link https://doi.org/10.1038/s41586-025-08628-5
Data Source Link https://github.com/microsoft/mattergen
Configuration Sets by Name
Configuration Sets by ID
ColabFit ID DS_2dgg8tui3p9x_0
Downloads 52
Files colabfitspec.json

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