Dataset

Alexandria_geometry_optimization_paths_PBE_3D


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Name Alexandria_geometry_optimization_paths_PBE_3D
Extended ID Alexandria_geometry_optimization_paths_PBE_3D__Schmidt-Hoffmann-Wang-Borlido-Carrico-Cerqueira-Botti-Marques__DS_s6gf4z2hcjqy_0
Description The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PBE, PBEsol and SCAN methods. This dataset represents the geometry optimization paths for 3D crystal structures from Alexandria calculated using PBE methods.
Authors Jonathan Schmidt
Noah Hoffmann
Hai-Chen Wang
Pedro Borlido
Pedro J. M. A. Carriço
Tiago F. T. Cerqueira
Silvana Botti
Miguel A. L. Marques
DOI 10.60732/c88da7df
https://commons.datacite.org/doi.org/10.60732/c88da7df
https://doi.datacite.org/dois/10.60732%2Fc88da7df
https://doi.org/10.60732/c88da7df

Cite as: Schmidt, J., Hoffmann, N., Wang, H., Borlido, P., Carriço, P. J. M. A., Cerqueira, T. F. T., Botti, S., and Marques, M. A. L. "Alexandria geometry optimization paths PBE 3D." ColabFit, 2024. https://doi.org/10.60732/c88da7df.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements
Ac (0.96%)
Ag (1.23%)
Al (0.95%)
Ar (0.0%)
As (0.7%)
Au (1.52%)
B (0.66%)
Ba (0.78%)
Be (0.33%)
Bi (0.69%)
Br (2.09%)
C (0.78%)
Ca (0.67%)
Cd (1.36%)
Ce (0.76%)
Cl (2.88%)
Co (0.78%)
Cr (0.47%)
Cs (0.74%)
Cu (1.3%)
Dy (1.1%)
Er (1.2%)
Eu (0.06%)
F (3.59%)
Fe (0.75%)
Ga (1.14%)
Gd (0.06%)
Ge (0.73%)
H (8.75%)
He (0.0%)
Hf (0.3%)
Hg (1.89%)
Ho (1.11%)
I (1.54%)
In (1.5%)
Ir (0.73%)
K (1.09%)
Kr (0.0%)
La (1.58%)
Li (1.43%)
Lu (0.06%)
Mg (1.13%)
Mn (0.81%)
Mo (0.4%)
N (1.64%)
Na (1.05%)
Nb (0.31%)
Nd (1.19%)
Ne (0.0%)
Ni (1.32%)
Np (0.4%)
O (11.02%)
Os (0.43%)
P (1.13%)
Pa (0.36%)
Pb (1.13%)
Pd (1.67%)
Pm (1.25%)
Pr (1.17%)
Pt (1.35%)
Pu (0.7%)
Rb (0.92%)
Re (0.37%)
Rh (1.28%)
Ru (0.74%)
S (2.36%)
Sb (0.75%)
Sc (0.8%)
Se (1.83%)
Si (0.76%)
Sm (1.14%)
Sn (0.99%)
Sr (0.67%)
Ta (0.33%)
Tb (1.13%)
Tc (0.41%)
Te (1.35%)
Th (0.51%)
Ti (0.45%)
Tl (1.68%)
Tm (1.04%)
U (0.29%)
V (0.51%)
W (0.32%)
Xe (0.0%)
Y (1.12%)
Yb (0.02%)
Zn (1.11%)
Zr (0.47%)
Number of Configurations 106,825,218
Number of Atoms 1,313,552,132
Publication Link https://doi.org/10.1002/adma.202210788
Data Source Link https://alexandria.icams.rub.de/
Configuration Sets by Name
Configuration Sets by ID
ColabFit ID DS_s6gf4z2hcjqy_0
Downloads 4
Files colabfitspec.json

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