Dataset
sAlex_validation
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Name :
sAlex_validation
Extended ID :
ColabFit ID :
Files :
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
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.
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 :
Data Source Link :
Other Links :
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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