Dataset
Alexandria_geometry_optimization_paths_PBE_2D
Species content of dataset
| Name | Alexandria_geometry_optimization_paths_PBE_2D |
|---|---|
| Extended ID | Alexandria_geometry_optimization_paths_PBE_2D__Schmidt-Hoffmann-Wang-Borlido-Carrico-Cerqueira-Botti-Marques__DS_6pieq95jrqpn_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 2D 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 |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None 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 2D." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ac (0.05%)
Ag (3.05%) Al (0.6%) As (5.46%) Au (1.58%) B (0.32%) Ba (0.33%) Be (0.64%) Bi (0.94%) Br (6.58%) C (0.13%) Ca (0.29%) Cd (0.99%) Ce (0.17%) Cl (6.38%) Co (0.9%) Cr (1.14%) Cs (0.41%) Cu (2.18%) Dy (0.23%) Er (0.24%) Eu (0.17%) F (4.23%) Fe (0.95%) Ga (0.5%) Gd (0.12%) Ge (0.46%) H (1.41%) Hf (0.19%) Hg (1.74%) Ho (0.24%) I (6.45%) In (3.66%) Ir (0.28%) K (0.8%) La (0.25%) Li (1.11%) Lu (0.12%) Mg (0.56%) Mn (1.23%) Mo (0.3%) N (2.63%) Na (1.0%) Nb (0.62%) Nd (0.25%) Ni (0.94%) Np (0.04%) O (1.81%) Os (0.15%) P (2.84%) Pa (0.05%) Pb (0.98%) Pd (0.94%) Pm (0.1%) Pr (0.1%) Pt (0.55%) Pu (0.1%) Rb (0.75%) Re (0.41%) Rh (0.31%) Ru (0.31%) S (2.76%) Sb (0.96%) Sc (0.26%) Se (7.84%) Si (0.25%) Sm (0.23%) Sn (1.15%) Sr (0.29%) Ta (0.57%) Tb (0.25%) Tc (0.04%) Te (5.8%) Th (0.06%) Ti (0.45%) Tl (4.03%) Tm (0.23%) U (0.05%) V (0.82%) W (0.3%) Y (0.23%) Yb (0.14%) Zn (0.82%) Zr (0.21%) |
| Number of Configurations | 11,742,482 |
| Number of Atoms | 118,265,549 |
| 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_6pieq95jrqpn_0 |
| Downloads | 1 |
| Files | colabfitspec.json |
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