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
• List of POTCARs used
• Download all prototypes in cif format
• For large-scale machine learning applications we provide an DGL and PyG LMDB dataset implementation
• 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
• List of POTCARs used
• Download phonon and electron-phonon data calculated with Quantum Espresso
• References: 10.1038/s41597-022-01177-w (ground-state), 10.1002/adfm.202404043 (phonons)

Older datasets

• High-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites: 10.1039/D0TA10781F. You can download the cif files.
• Finding new crystal compounds using chemical similarity: /10.1038/s41524-020-00481-6. You can download an array of ComputedStructureEntry for all structures (0, 1, 2) or directly the cif files.
• High-throuput study of perovskites: 10.1021/acs.chemmater.7b00156. Here you can find a json with the DFT calculations of around 228000 (relaxed) cubic perovskites (space group 221) with composition ABC₃, where A, B, C are all element up to Bi excluding rare gases and lanthanides.

Other

• Transfer learning on large datasets for the accurate prediction of material properties: 10.1039/D3DD00030C. You can download all models from the paper (WARNING: 72Gb).
• Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids: 10.1021/acs.jctc.0c00214. You can download the HLE16 and SLOC pseudopotentials.
• DFTB+ parameter sets for group IV elements: 10.1021/acs.jctc.7b01269. You can download both several versions of the parameters, as well as the corresponding training and test sets.
• A modified Pettifor scale: 10.1088/1367-2630/18/9/093011.

  • This is the actual modified Pettifor scale: He, Ne, Ar, At, Rn, Fr, Es, Fm, Md, No, Lr, Kr, Xe, Cs, Rb, K, Na, Li, Ra, Ba, Sr, Ca, Yb, Eu, Y, Sc, Lu, Tm, Er, Ho, Dy, Tb, Gd, Sm, Pm, Nd, Pr, Ce, La, Cf, Bk, Cm, Am, Pu, Np, U, Pa, Th, Ac, Zr, Hf, Ti, Nb, Ta, V, Mo, W, Cr, Tc, Re, Mn, Fe, Os, Ru, Co, Ir, Rh, Ni, Pt, Pd, Au, Ag, Cu, Mg, Hg, Cd, Zn, Be, Tl, In, Al, Ga, Pb, Sn, Ge, Si, B, Bi, Sb, As, P, Po, Te, Se, S, C, I, Br, Cl, N, O, F, H

  • substitution.dat: NxN matrix, row/column indices correspond to elements (increasing Z). First row/column (corresponding to Z=0) filled with zeroes. Matrix elements are the number of materials with element A substituted by element B.

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.