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

ColabFit ID :

DS_s6gf4z2hcjqy_0

Files :

colabfitspec.json

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.

Num. Configurations :

106,825,218

Num. Atoms :

1,313,552,132

Downloads :

101,289

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 :

https://doi.org/10.1002/adma.202210788

Data Source Link :

https://alexandria.icams.rub.de/

Configuration Sets by Name :

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