Databases

Geometries optimized with PBE

• Optimade interface
• Download complete database (in json format): 3D, 2D, 1D
• Download geometry optimization paths (in json format): 3D, 2D, 1D
• Download convex hull only: 3D
• References: 10.1002/adma.202210788 (3D), 10.1088/2053-1583/accc43 (2D), 10.1126/sciadv.abi7948 (method)

Geometries optimized with PBEsol

• Optimade interface
• Download complete database (in json format): PBEsol, SCAN
• Download geometry optimization paths (in json format): PBEsol
• Download convex hull only: PBEsol, SCAN
• References: 10.1038/s41597-022-01177-w

License

Alexandria is available for use under the terms of the Creative Commons Attribution 4.0 License. Under this license you are free to share and adapt the data, but you must give appropriate credit to alexandria, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use.

Funding

• We gratefully acknowledge the Gauss Centre for Supercomputing e.V. for funding parts of this project by providing computing time on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre.
• We gratefully acknowledge the computing time provided on the high-performance computer noctua2 at the NHR Center PC2. These are funded by the Federal Ministry of Education and Research and the state governments participating on the basis of the resolutions of the GWK for the national high-performance computing at universities.
• We gratefully acknowledge the Laboratory for Advanced Computing at University of Coimbra for providing HPC resources that have contributed to results present here.
• Support from the Supercomputer Center and San Diego Supercomputer Center through allocation DMR140031 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program, which is supported by National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296 are recognized.
• Support from the West Virginia Research under the call Research Challenge Grand Program 2022 and NASA EPSCoR Award 80NSSC22M0173.