Dataset

sAlex_train


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Name sAlex_train
Extended ID sAlex_train__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_gxjhn6vdjnxg_0
Description The training 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 None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

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 train." ColabFit, 2024. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ac (1.37%)
Ag (1.19%)
Al (1.24%)
Ar (0.0%)
As (0.79%)
Au (1.56%)
B (0.65%)
Ba (0.89%)
Be (0.43%)
Bi (0.77%)
Br (1.32%)
C (0.59%)
Ca (0.84%)
Cd (1.3%)
Ce (0.89%)
Cl (1.58%)
Co (0.95%)
Cr (0.5%)
Cs (0.65%)
Cu (1.17%)
Dy (1.77%)
Er (1.67%)
Eu (0.11%)
F (1.95%)
Fe (0.79%)
Ga (1.34%)
Gd (0.13%)
Ge (0.86%)
H (7.15%)
He (0.0%)
Hf (0.44%)
Hg (1.7%)
Ho (1.75%)
I (0.99%)
In (1.52%)
Ir (0.94%)
K (0.95%)
Kr (0.0%)
La (2.01%)
Li (1.33%)
Lu (0.12%)
Mg (1.3%)
Mn (0.85%)
Mo (0.43%)
N (1.34%)
Na (0.93%)
Nb (0.36%)
Nd (1.81%)
Ne (0.0%)
Ni (1.31%)
Np (0.49%)
O (5.9%)
Os (0.55%)
P (0.9%)
Pa (0.48%)
Pb (1.07%)
Pd (1.85%)
Pm (1.96%)
Pr (1.81%)
Pt (1.6%)
Pu (0.96%)
Rb (0.77%)
Re (0.38%)
Rh (1.41%)
Ru (0.9%)
S (2.16%)
Sb (0.89%)
Sc (1.14%)
Se (1.97%)
Si (0.91%)
Sm (1.77%)
Sn (1.05%)
Sr (0.8%)
Ta (0.43%)
Tb (1.83%)
Tc (0.51%)
Te (1.57%)
Th (0.8%)
Ti (0.55%)
Tl (1.52%)
Tm (1.7%)
U (0.34%)
V (0.47%)
W (0.36%)
Xe (0.0%)
Y (1.75%)
Yb (0.01%)
Zn (1.26%)
Zr (0.66%)
Number of Configurations 10,345,616
Number of Atoms 106,888,714
Links https://fair-chem.github.io/core/datasets/omat24.html
https://doi.org/10.48550/arXiv.2410.12771
https://doi.org/10.1002/adma.202210788
https://huggingface.co/datasets/fairchem/OMAT24
https://alexandria.icams.rub.de/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_gxjhn6vdjnxg_0
Files colabfitspec.json

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