Name: Alexandria geometry optimization paths PBE 1D
License: CC-BY-4.0

Dataset

Alexandria_geometry_optimization_paths_PBE_1D

Download Original Data Files 343.8 MB

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Species content of dataset

Name :

Alexandria_geometry_optimization_paths_PBE_1D

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

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.

DOI :

https://doi.org/10.60732/12246d46 https://commons.datacite.org/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.

ColabFit ID :

DS_xnio123pebli_0

Extended ID :

Alexandria_geometry_optimization_paths_PBE_1D__Schmidt-Hoffmann-Wang-Borlido-Carrico-Cerqueira-Botti-Marques__DS_xnio123pebli_0

Date Added :

2025-06-27

License :

CC-BY-4.0

Downloads :

265

Num. Configurations :

614,833

Num. Atoms :

6,062,475

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/

Spec File :

colabfitspec.json

Configuration Sets by Name :

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