Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Grain boundary MoS2
Mn3Ga (space group: I4/mmm #139, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Mn3Ga)
Mg2Si antifluorite structure for thermoelectric screening
Supercell 2x2x2 of Bi2Se3 (Space group: Pnma, 64 symmetry operations)
Crystal structure CIF fetched from Materials Project for mp-23164
Crystal structure CIF fetched from Materials Project for mp-7000
Supercell 3x3x3 of SiO2 (Space group: P3_121, 162 symmetry operations)
mp-7000
Phonon dispersion (supercell [2, 2, 2]); freq range [0.2452, 9.5793] THz
mp-1883
mp-1367
mp-691
mp-19717
mp-34202
Predicted CIF from PXRD generated with deCIFer
Predicted CIF from PXRD generated with deCIFer
Supercell 2x2x2 of NaB2 (Space group: Fm-3m, 1536 symmetry operations)
Predicted CIF from PXRD generated with deCIFer
deCIFer-generated CIF from PXRD input
PXRD sample file, from Tackling Real-World Crystal Structure Prediction from Powder X-ray Diffraction Data by Frederik Lizak Johansen and Adam F. Sapnik et. al.