The validation split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From the site: sAlex was created by removing structures matched in WBM and only sampling structure along a trajectory with an energy difference greater than 10 meV/atom.

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi

DOI :

10.60732/1c59d4ac https://commons.datacite.org/doi.org/10.60732/1c59d4ac https://doi.datacite.org/dois/10.60732%2F1c59d4ac https://doi.org/10.60732/1c59d4ac Cite as: Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. "sAlex validation." ColabFit, 2025. https://doi.org/10.60732/1c59d4ac.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

547,885

Num. Atoms :

5,670,890

Downloads :

138

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (1.37%) Ag (1.15%) Al (1.24%) As (0.8%) Au (1.54%) B (0.65%) Ba (0.86%) Be (0.45%) Bi (0.78%) Br (1.36%) C (0.59%) Ca (0.86%) Cd (1.31%) Ce (0.88%) Cl (1.59%) Co (0.96%) Cr (0.51%) Cs (0.65%) Cu (1.18%) Dy (1.81%) Er (1.65%) Eu (0.11%) F (1.91%) Fe (0.82%) Ga (1.31%) Gd (0.14%) Ge (0.84%) H (7.2%) He (0.0%) Hf (0.41%) Hg (1.63%) Ho (1.72%) I (0.98%) In (1.5%) Ir (0.93%) K (0.95%) La (1.99%) Li (1.33%) Lu (0.12%) Mg (1.23%) Mn (0.86%) Mo (0.46%) N (1.4%) Na (0.93%) Nb (0.37%) Nd (1.72%) Ni (1.33%) Np (0.48%) O (6.1%) Os (0.56%) P (0.91%) Pa (0.48%) Pb (1.06%) Pd (1.86%) Pm (1.97%) Pr (1.79%) Pt (1.59%) Pu (0.96%) Rb (0.8%) Re (0.38%) Rh (1.4%) Ru (0.9%) S (2.1%) Sb (0.87%) Sc (1.13%) Se (2.02%) Si (0.9%) Sm (1.84%) Sn (1.01%) Sr (0.81%) Ta (0.43%) Tb (1.78%) Tc (0.51%) Te (1.52%) Th (0.86%) Ti (0.54%) Tl (1.5%) Tm (1.71%) U (0.31%) V (0.5%) W (0.38%) Xe (0.0%) Y (1.69%) Yb (0.01%) Zn (1.29%) Zr (0.65%)

Methods :

DFT-PBE+U

Software :

VASP

Publication Link :

https://doi.org/10.48550/arXiv.2410.12771

Data Source Link :

https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24 https://alexandria.icams.rub.de/

Configuration Sets by Name :

Configuration Sets by ID :

Name: sAlex_validation Extended ID: sAlex_validation__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_2oy3ipc8qxa7_0 Description: The validation split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From the site: sAlex was created by removing structures matched in WBM and only sampling structure along a trajectory with an energy difference greater than 10 meV/atom. Authors: Luis Barroso-Luque Muhammed Shuaibi Xiang Fu Brandon M. Wood Misko Dzamba Meng Gao Ammar Rizvi C. Lawrence Zitnick Zachary W. Ulissi DOI: 10.60732/1c59d4ac Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (1.37%) Ag (1.15%) Al (1.24%) As (0.8%) Au (1.54%) B (0.65%) Ba (0.86%) Be (0.45%) Bi (0.78%) Br (1.36%) C (0.59%) Ca (0.86%) Cd (1.31%) Ce (0.88%) Cl (1.59%) Co (0.96%) Cr (0.51%) Cs (0.65%) Cu (1.18%) Dy (1.81%) Er (1.65%) Eu (0.11%) F (1.91%) Fe (0.82%) Ga (1.31%) Gd (0.14%) Ge (0.84%) H (7.2%) He (0.0%) Hf (0.41%) Hg (1.63%) Ho (1.72%) I (0.98%) In (1.5%) Ir (0.93%) K (0.95%) La (1.99%) Li (1.33%) Lu (0.12%) Mg (1.23%) Mn (0.86%) Mo (0.46%) N (1.4%) Na (0.93%) Nb (0.37%) Nd (1.72%) Ni (1.33%) Np (0.48%) O (6.1%) Os (0.56%) P (0.91%) Pa (0.48%) Pb (1.06%) Pd (1.86%) Pm (1.97%) Pr (1.79%) Pt (1.59%) Pu (0.96%) Rb (0.8%) Re (0.38%) Rh (1.4%) Ru (0.9%) S (2.1%) Sb (0.87%) Sc (1.13%) Se (2.02%) Si (0.9%) Sm (1.84%) Sn (1.01%) Sr (0.81%) Ta (0.43%) Tb (1.78%) Tc (0.51%) Te (1.52%) Th (0.86%) Ti (0.54%) Tl (1.5%) Tm (1.71%) U (0.31%) V (0.5%) W (0.38%) Xe (0.0%) Y (1.69%) Yb (0.01%) Zn (1.29%) Zr (0.65%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 547,885 Number of Atoms: 5,670,890 Publication Link: https://doi.org/10.48550/arXiv.2410.12771 Data Source Link: https://fair-chem.github.io/inorganic_materials/datasets/omat24.html Other Links: https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24 https://alexandria.icams.rub.de/

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