Dataset
Alex_MP-20_train
Species content of dataset
| 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 |
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 train." 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 (1.84%)
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%) |
| 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 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_uluw9723f2n4_0 |
| Downloads | 4 |
| Files | colabfitspec.json |
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