Dataset
Alexandria_geometry_optimization_paths_PBE_3D
Download Original Data Files
63.9 GB
Download Dataset Parquet Files
111.5 GB
Species content of dataset
Name :
Alexandria_geometry_optimization_paths_PBE_3D
ColabFit ID :
Files :
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, 2025. https://doi.org/10.60732/c88da7df.
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 :
106,825,218
Num. Atoms :
1,313,552,132
Downloads :
5
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%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :
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
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%)
Methods:
DFT-PBE
Software:
VASP
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/
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