II. Datasets
If you would like to have immediate access to still unreleased data, please contact us directly.
Geometries optimized with PBE
References 10.1088/2515-7639/ae6620, 10.1002/adma.202210788 (3D), 10.1088/2053-1583/accc43 (2D), 10.1126/sciadv.abi7948 (method)
Convex hull only 2025.07.02
Benchmarks
References Wang–Botti–Marques (10.1038/s41524-020-00481-6), Dimensionality (10.1088/3050-287X/ae1208), Pressure (10.1088/2515-7639/ae2ba8)
POTCARs used
Prototypes
Geometries optimized with PBEsol
References 10.1038/s41597-022-01177-w (ground-state), 10.1002/adfm.202404043 (phonons 3d), 10.1039/D4MH01753F (phonons 2d)
Optimade interface
Geometry optimization paths
POTCARs used
Calculations with MatPES settings (PBE)
References manuscript submitted
Convex hull at 50 GPa 2026.01.22
Older datasets
High-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites
References 10.1039/D0TA10781F
Finding new crystal compounds using chemical similarity
References 10.1038/s41524-020-00481-6
Array of ComputedStructureEntry for all structures, or the cif files directly:
High-throughput study of perovskites
References 10.1021/acs.chemmater.7b00156
DFT calculations of around 228 000 (relaxed) cubic perovskites (space group 221) with composition ABC3, where A, B, C are all elements up to Bi excluding rare gases and lanthanides.
Other
Phonon dataset
References 10.48550/arXiv.2412.16551
Phonon calculations with PBE for the materials in the MDR database. We include the original PBEsol runs as well.
Transfer learning on large datasets for the accurate prediction of material properties
References 10.1039/D3DD00030C
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids
References 10.1021/acs.jctc.0c00214
DFTB+ parameter sets for group IV elements
References 10.1021/acs.jctc.7b01269
A modified Pettifor scale
References 10.1088/1367-2630/18/9/093011
Show the 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 — N×N matrix, row/column indices correspond to elements (increasing Z). First row/column (Z=0) filled with zeroes. Matrix elements are the number of materials with element A substituted by element B.