Name: Alex MP-20 test
License: CC-BY-4.0

Dataset

Alex_MP-20_test

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Download Dataset Parquet Files 41.7 MB

Download Dataset XYZ Files 17.0 MB

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Species content of dataset

Name :

Alex_MP-20_test

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

Description :

The test 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.

DOI :

https://doi.org/10.60732/4df848c7 https://commons.datacite.org/doi.org/10.60732/4df848c7

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 test." ColabFit, 2025. https://doi.org/10.60732/4df848c7.

ColabFit ID :

DS_5rjlk0wubpsf_0

Extended ID :

Alex_MP-20_train_test__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_5rjlk0wubpsf_0

Date Added :

2025-07-10

License :

CC-BY-4.0

Downloads :

121

Num. Configurations :

67,521

Num. Atoms :

647,769

Calculated Property Types :

electronic_band_gap energy_above_hull

Elements :

Ag (1.8%) Al (1.42%) As (0.86%) Au (1.87%) B (0.4%) Ba (1.4%) Be (0.35%) Bi (0.98%) Br (2.34%) C (0.36%) Ca (1.19%) Cd (1.82%) Ce (1.03%) Cl (2.75%) Co (0.83%) Cr (0.3%) Cs (1.16%) Cu (1.63%) Dy (1.74%) Er (1.62%) Eu (0.16%) F (3.08%) Fe (0.61%) Ga (2.02%) Gd (0.05%) Ge (1.02%) H (1.1%) Hf (0.48%) Hg (1.9%) Ho (1.64%) I (1.81%) In (1.88%) Ir (0.91%) K (1.35%) La (2.01%) Li (1.96%) Lu (0.23%) Mg (1.31%) Mn (0.62%) Mo (0.24%) N (0.86%) Na (1.54%) Nb (0.34%) Nd (1.87%) Ni (1.42%) O (5.97%) Os (0.29%) P (0.79%) Pb (1.21%) Pd (2.12%) Pr (1.97%) Pt (1.41%) Rb (1.28%) Re (0.13%) Rh (1.48%) Ru (0.65%) S (3.02%) Sb (0.85%) Sc (1.29%) Se (2.95%) Si (0.88%) Sm (1.58%) Sn (1.39%) Sr (1.13%) Ta (0.3%) Tb (1.8%) Te (2.1%) Ti (0.62%) Tl (2.22%) Tm (1.59%) V (0.4%) W (0.16%) Y (1.62%) Yb (0.15%) Zn (1.75%) Zr (0.66%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1038/s41586-025-08628-5

Data Source Link :

https://github.com/microsoft/mattergen

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Name: Alex_MP-20_test Extended ID: Alex_MP-20_train_test__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_5rjlk0wubpsf_0 Description: The test 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: 10.60732/4df848c7 Calculated Property Types: electronic_band_gap energy_above_hull Elements: Ag (1.8%) Al (1.42%) As (0.86%) Au (1.87%) B (0.4%) Ba (1.4%) Be (0.35%) Bi (0.98%) Br (2.34%) C (0.36%) Ca (1.19%) Cd (1.82%) Ce (1.03%) Cl (2.75%) Co (0.83%) Cr (0.3%) Cs (1.16%) Cu (1.63%) Dy (1.74%) Er (1.62%) Eu (0.16%) F (3.08%) Fe (0.61%) Ga (2.02%) Gd (0.05%) Ge (1.02%) H (1.1%) Hf (0.48%) Hg (1.9%) Ho (1.64%) I (1.81%) In (1.88%) Ir (0.91%) K (1.35%) La (2.01%) Li (1.96%) Lu (0.23%) Mg (1.31%) Mn (0.62%) Mo (0.24%) N (0.86%) Na (1.54%) Nb (0.34%) Nd (1.87%) Ni (1.42%) O (5.97%) Os (0.29%) P (0.79%) Pb (1.21%) Pd (2.12%) Pr (1.97%) Pt (1.41%) Rb (1.28%) Re (0.13%) Rh (1.48%) Ru (0.65%) S (3.02%) Sb (0.85%) Sc (1.29%) Se (2.95%) Si (0.88%) Sm (1.58%) Sn (1.39%) Sr (1.13%) Ta (0.3%) Tb (1.8%) Te (2.1%) Ti (0.62%) Tl (2.22%) Tm (1.59%) V (0.4%) W (0.16%) Y (1.62%) Yb (0.15%) Zn (1.75%) Zr (0.66%) Methods: DFT-PBE Software: VASP Number of Configurations: 67,521 Number of Atoms: 647,769 Publication Link: https://doi.org/10.1038/s41586-025-08628-5 Data Source Link: https://github.com/microsoft/mattergen

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