Dataset

Alexandria_geometry_optimization_paths_PBE_1D


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Name :
Alexandria_geometry_optimization_paths_PBE_1D
Extended ID :
Alexandria_geometry_optimization_paths_PBE_1D__Schmidt-Hoffmann-Wang-Borlido-Carrico-Cerqueira-Botti-Marques__DS_xnio123pebli_0
ColabFit ID :
DS_xnio123pebli_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 1D 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 :
10.60732/12246d46 https://commons.datacite.org/doi.org/10.60732/12246d46 https://doi.datacite.org/dois/10.60732%2F12246d46 https://doi.org/10.60732/12246d46 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 1D." ColabFit, 2025. https://doi.org/10.60732/12246d46.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
614,833
Num. Atoms :
6,062,475
Downloads :
132
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ag (1.6%) Al (0.44%) As (2.55%) Au (0.76%) B (0.42%) Ba (0.5%) Be (0.78%) Bi (0.46%) Br (1.31%) C (0.09%) Ca (0.61%) Cd (0.79%) Ce (0.28%) Cl (6.46%) Co (0.75%) Cr (2.79%) Cs (0.1%) Cu (1.38%) Dy (0.3%) Er (0.39%) Eu (1.04%) F (3.73%) Fe (1.85%) Ga (0.44%) Gd (0.52%) Ge (0.05%) Hf (0.11%) Hg (0.85%) Ho (0.44%) I (2.72%) In (2.71%) Ir (0.32%) K (0.55%) La (0.37%) Li (1.04%) Lu (0.39%) Mg (0.66%) Mn (2.74%) Mo (0.42%) N (6.28%) Na (0.51%) Nb (1.07%) Nd (0.35%) Ni (0.87%) O (8.28%) Os (0.16%) P (5.7%) Pb (0.83%) Pd (1.55%) Pt (0.64%) Rb (1.09%) Re (0.2%) Rh (0.43%) Ru (0.58%) S (6.0%) Sb (0.13%) Sc (0.31%) Se (4.64%) Si (0.11%) Sm (0.47%) Sn (0.65%) Sr (0.36%) Ta (0.92%) Tb (0.38%) Te (4.77%) Ti (0.53%) Tl (4.64%) Tm (0.4%) V (1.84%) W (0.24%) Y (0.31%) Yb (0.43%) Zn (0.51%) Zr (0.1%)
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 :
Configuration Sets by ID :
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