The train 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 :

10.60732/8d6afc67 https://commons.datacite.org/doi.org/10.60732/8d6afc67 https://doi.datacite.org/dois/10.60732%2F8d6afc67 https://doi.org/10.60732/8d6afc67 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 train." ColabFit, 2025. https://doi.org/10.60732/8d6afc67.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

540,162

Num. Atoms :

5,184,565

Downloads :

Calculated Property Types :

electronic_band_gap energy_above_hull

Elements :

Ag (1.84%) Al (1.41%) As (0.89%) Au (1.85%) B (0.39%) Ba (1.35%) Be (0.36%) Bi (0.96%) Br (2.34%) C (0.36%) Ca (1.18%) Cd (1.79%) Ce (1.06%) Cl (2.75%) Co (0.8%) Cr (0.3%) Cs (1.17%) Cu (1.62%) Dy (1.7%) Er (1.6%) Eu (0.17%) F (3.0%) Fe (0.59%) Ga (1.98%) Gd (0.04%) Ge (0.99%) H (1.08%) Hf (0.47%) Hg (1.9%) Ho (1.68%) I (1.81%) In (1.93%) Ir (0.86%) K (1.37%) La (2.0%) Li (2.01%) Lu (0.24%) Mg (1.27%) Mn (0.61%) Mo (0.24%) N (0.83%) Na (1.55%) Nb (0.32%) Nd (1.9%) Ni (1.41%) O (6.11%) Os (0.3%) P (0.77%) Pb (1.2%) Pd (2.1%) Pr (1.93%) Pt (1.41%) Rb (1.31%) Re (0.14%) Rh (1.45%) Ru (0.64%) S (3.01%) Sb (0.88%) Sc (1.31%) Se (2.96%) Si (0.92%) Sm (1.54%) Sn (1.39%) Sr (1.16%) Ta (0.3%) Tb (1.77%) Te (2.19%) Ti (0.59%) Tl (2.23%) Tm (1.61%) V (0.42%) W (0.17%) Y (1.61%) Yb (0.16%) Zn (1.79%) Zr (0.65%)

Methods :

DFT-PBE

Software :

VASP

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 :

Name: Alex_MP-20_train Extended ID: Alex_MP-20_train__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_uluw9723f2n4_0 Description: The train 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: 10.60732/8d6afc67 Calculated Property Types: electronic_band_gap energy_above_hull Elements: Ag (1.84%) Al (1.41%) As (0.89%) Au (1.85%) B (0.39%) Ba (1.35%) Be (0.36%) Bi (0.96%) Br (2.34%) C (0.36%) Ca (1.18%) Cd (1.79%) Ce (1.06%) Cl (2.75%) Co (0.8%) Cr (0.3%) Cs (1.17%) Cu (1.62%) Dy (1.7%) Er (1.6%) Eu (0.17%) F (3.0%) Fe (0.59%) Ga (1.98%) Gd (0.04%) Ge (0.99%) H (1.08%) Hf (0.47%) Hg (1.9%) Ho (1.68%) I (1.81%) In (1.93%) Ir (0.86%) K (1.37%) La (2.0%) Li (2.01%) Lu (0.24%) Mg (1.27%) Mn (0.61%) Mo (0.24%) N (0.83%) Na (1.55%) Nb (0.32%) Nd (1.9%) Ni (1.41%) O (6.11%) Os (0.3%) P (0.77%) Pb (1.2%) Pd (2.1%) Pr (1.93%) Pt (1.41%) Rb (1.31%) Re (0.14%) Rh (1.45%) Ru (0.64%) S (3.01%) Sb (0.88%) Sc (1.31%) Se (2.96%) Si (0.92%) Sm (1.54%) Sn (1.39%) Sr (1.16%) Ta (0.3%) Tb (1.77%) Te (2.19%) Ti (0.59%) Tl (2.23%) Tm (1.61%) V (0.42%) W (0.17%) Y (1.61%) Yb (0.16%) Zn (1.79%) Zr (0.65%) Methods: DFT-PBE Software: VASP Number of Configurations: 540,162 Number of Atoms: 5,184,565 Publication Link: https://doi.org/10.1038/s41586-025-08628-5 Data Source Link: https://github.com/microsoft/mattergen

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