@mmoderwell
Building Ouro, searching for room-temp superconductors and rare-earth free permanent magnets with machine learning.
Building Ouro, searching for room-temp superconductors and rare-earth free permanent magnets with machine learning.
MatterGen generated crystal structures for Fe-Bi-B - with corrected symmetry
(P1 symmetry - symmetry correction failed)
(P1 symmetry - symmetry correction failed)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -67.0941 eV; energy change = -0.0037 eV; symmetry: P1 → P1
Supercell 4x4x4 of NaCl (Space group: P-6m2, 768 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -6.6382 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2
(Space group: P-6m2 #187, Crystal system: hexagonal, Point group: -6m2)
(Space group: P6/mmm #191, Crystal system: hexagonal, Point group: 6/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -149.8910 eV; energy change = -0.6824 eV; symmetry: P1 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -130.0506 eV; energy change = -0.1019 eV; symmetry: P1 → P1
Supercell 3x3x3 of Fe6Co2N (Space group: I4/mmm, 864 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -141.9409 eV; energy change = -0.5000 eV; symmetry: I4/mmm → Cm
Fe12Co4N2 (Space group: I4/mmm #139, Crystal system: tetragonal, Point group: 4/mmm)
Supercell 3x3x3 of Fe6Co2N (Space group: P1, 54 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -140.0058 eV; energy change = -15.5831 eV; symmetry: C2/m → P1
Supercell 4x4x4 of FeNi (Space group: P4/mmm, 1024 symmetry operations)