@mmoderwell
Building Ouro, searching for room-temp superconductors and rare-earth free permanent magnets with machine learning.
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -866.6165 eV; energy change = -10.1969 eV; symmetry: P1 → P1
Interstitially doped with B at ~2.0%; supercell [3, 3, 3]; dopant atoms = 2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -249.8905 eV; energy change = -3.2792 eV; symmetry: Pm → Amm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -359.2896 eV; energy change = -2.6383 eV; symmetry: Pm → Pm
Interstitially doped with B at ~2.0%; supercell [2, 2, 2]; dopant atoms = 1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -237.9734 eV; energy change = -9.2149 eV; symmetry: P1 → Pm
Interstitially doped with Li at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -249.8914 eV; energy change = -3.2800 eV; symmetry: Pm → Amm2
Interstitially doped with B at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2
Phase diagram of FeCo; e_above_hull: 0.059734 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -124.3761 eV; energy change = -0.0025 eV; symmetry: Cmm2 → Cmm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -168.7139 eV; energy change = -0.0242 eV; symmetry: C2/m → C2/m
8 generated crystal structures with magnetic density 0.12
8 generated crystal structures with magnetic density 0.13
8 generated crystal structures with magnetic density 0.12, HHI score 0.3
8 generated crystal structures with magnetic density 0.14, HHI score 0.2
Phase diagram of Mn10Al2C; e_above_hull: 0.164387 eV/atom; predicted_stable: False
Phase diagram of FeCoNiBiS; e_above_hull: 0.293533 eV/atom; predicted_stable: False
FeBiNiCoS (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed expected composition: FeBiNiCoS)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -107.3938 eV; energy change = -31.0977 eV; symmetry: P4/mmm → P4/mmm
Mn12Al2C (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Mn12Al2C)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -141.6875 eV; energy change = -36.2137 eV; symmetry: P4/mmm → P1
Mn14Al2C (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of MnAlC; e_above_hull: 0.520723 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -163.1270 eV; energy change = -0.0655 eV; symmetry: C2/m → C2/m
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -84.3190 eV; energy change = 0.0000 eV; symmetry: F-43m → F-43m
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -131.4364 eV; energy change = -0.0041 eV; symmetry: R-3m → R-3m
8 generated crystal structures for the chemical system Mn-Al-C
MatterGen generated Mn2AlC crystal (space group: P1 #1, crystal system: triclinic)
MatterGen generated Fe2GeS4 crystal (space group: P1 #1, crystal system: triclinic)
MatterGen generated FeGe2 crystal (space group: P1 #1, crystal system: triclinic)
Phase diagram of Mn2GaFe; e_above_hull: 0.049479 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.8719 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
MatterGen generated Mn2GaFe crystal (space group: Pm #6, crystal system: monoclinic)
MatterGen generated Ta4ZnFe crystal (space group: P1 #1, crystal system: triclinic)
Phase diagram of MnGaFe2; e_above_hull: 0.091340 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.15 THz
Phase diagram of MnGaFe4; e_above_hull: 0.566652 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.62 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.1189 eV; energy change = -0.0148 eV; symmetry: Pmm2 → Pmm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -43.0382 eV; energy change = -0.6357 eV; symmetry: P4/mmm → P4/mmm
MnGaFe4 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
MnGaFe2 (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
Phase diagram of GaFe2Co; e_above_hull: 0.114171 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.04 THz
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Phase diagram of GaFe6Co; e_above_hull: 0.027048 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -27.2868 eV; energy change = -0.0114 eV; symmetry: Pmm2 → Pmm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -44.2912 eV; energy change = -0.0126 eV; symmetry: P4/mmm → P4/mmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.3190 eV; energy change = -0.0060 eV; symmetry: P4/mmm → P4/mmm
GaFe4Co (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
GaFe6Co (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
GaFe2Co (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.06 THz
Phase diagram of GaFe2Co; e_above_hull: 0.114171 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -27.2867 eV; energy change = -0.0112 eV; symmetry: Pmm2 → Pmm2
GaFe2Co (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
Supercell 2x2x2 of GaFe2Co (Space group: P4mm, 64 symmetry operations)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.08 THz
Phase diagram of GaFe2Co; e_above_hull: 0.066706 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -31.3785 eV; energy change = -0.0035 eV; symmetry: Fm-3m → Fm-3m
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -27.4767 eV; energy change = -0.0010 eV; symmetry: P4mm → P4mm
Phase diagram of Fe3CoAu; e_above_hull: 0.111199 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -70.6838 eV; energy change = -0.0692 eV; symmetry: I4mm → I4mm
MatterGen magnetic density 0.12 generation
MatterGen magnetic density 0.12 generation
Chemeleon generated Fe3Pt crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: cubic) (missed expected composition: FeCoNiPt)
Chemeleon generated Nd2Fe13B2 crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: tetragonal) (missed expected composition: Nd2Fe14B)
2 crystal structures generated from text: A crystal structure of MnFe6Bi with tetragonal symmetry
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.21 THz
4 unique crystal structures for composition MnFe7Bi
Phase diagram of MnFe2Bi; e_above_hull: 0.510861 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -55.6330 eV; energy change = -0.4884 eV; symmetry: Cm → Cm
1 unique crystal structures for composition Fe6MnBi
8 generated crystal structures for the chemical system Fe-Bi-B
Phase diagram of Fe6BiB2; e_above_hull: 0.643968 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.20 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -64.0170 eV; energy change = -0.3202 eV; symmetry: P4/mmm → P4/mmm
Fe6BiB3 (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)
Fe6BiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.61 THz
Phase diagram of Fe6BiB; e_above_hull: 0.499019 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.80 THz
Phase diagram of Fe5BiB; e_above_hull: 0.560238 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -58.1543 eV; energy change = -7.8850 eV; symmetry: P4/mmm → P4/mmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -49.7946 eV; energy change = -0.0079 eV; symmetry: P4/mmm → P4/mmm
Fe6BiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Fe5BiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
FeBiB (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.27 THz
Phase diagram of Mn2Fe7Bi; e_above_hull: 0.745718 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -73.6729 eV; energy change = -0.2544 eV; symmetry: Pmmm → Pmmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -70.8796 eV; energy change = -90.5475 eV; symmetry: Pmmm → P1
Mn2Fe7Bi (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)
MnFe7Bi (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm) (missed expected composition: MnFe7Bi)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -7.64 THz
Phase diagram of Fe8Bi2N; e_above_hull: 0.656510 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -76.7223 eV; energy change = -7.8651 eV; symmetry: P-3m1 → P-3m1
Fe8Bi2N (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)
Phase diagram of Fe9Bi3N; e_above_hull: 0.595575 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -88.5203 eV; energy change = -0.1706 eV; symmetry: Pm-3m → Pm-3m
Fe9Bi3N (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)
Phase diagram of Fe9Bi3S; e_above_hull: 1.907304 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -67.9435 eV; energy change = -0.2818 eV; symmetry: Pm-3m → Pm-3m
Fe7BiS (space group: Pm-3m #221, crystal system: cubic, point group: m-3m) (missed expected composition: Fe7BiS)
Fe9Bi3S (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
Phase diagram of Fe3CoTe; e_above_hull: 2.111855 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -25.4730 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m
Fe3CoTe (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)
Phase diagram of Fe4CoTe; e_above_hull: 0.603236 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -40.8724 eV; energy change = -0.3213 eV; symmetry: P4/mmm → P4/mmm
Fe4TeCo (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4TeCo)
Phase diagram of FeCoTe2; e_above_hull: 0.099749 eV/atom; predicted_stable: False
Phase diagram of Fe5SiB2; e_above_hull: 0.376477 eV/atom; predicted_stable: False
Phase diagram of MnFe4SiB2; e_above_hull: 0.442220 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -44.1333 eV; energy change = -0.0415 eV; symmetry: Pccm → Pccm
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.35 THz
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Phase diagram of Fe2Co4Sb; e_above_hull: 0.286817 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -47.9482 eV; energy change = -0.0094 eV; symmetry: P4/mmm → P4/mmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.6565 eV; energy change = -0.0303 eV; symmetry: P-3m1 → P-3m1
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.25 THz
8 generated crystal structures for the chemical system Fe-Te-Co
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -59.9469 eV; energy change = -0.0022 eV; symmetry: P4/mmm → P4/mmm
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -8.23 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -168.0808 eV; energy change = -0.0111 eV; symmetry: P4/mbm → P4/mbm
8 generated crystal structures for the chemical system Fe-Sb-Co
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -24.7131 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm
Fe7Te8S (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
Fe3Te4Se (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)
Fe2SbB (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm) (missed expected composition: Fe2SbB)
8 generated crystal structures for the chemical system Fe-Mn-Bi-B
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.91 THz
Phase diagram of FeSnBi3; e_above_hull: 0.224796 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -92.0260 eV; energy change = -0.9237 eV; symmetry: Cmmm → Cmmm
8 generated crystal structures for the chemical system Fe-Bi-Sn
FeBiSn (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed expected composition: FeBiSn)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -90.5637 eV; energy change = -0.0563 eV; symmetry: P2_1/c → P2_1/c
8 generated crystal structures for the chemical system Fe-Bi-Te
Fe6Bi2Te3 (space group: R-3m #166, crystal system: trigonal, point group: -3m) (missed expected composition: Fe6Bi2Te3)
FeBiTe (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
Phase diagram of MnBi; e_above_hull: 0.184240 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -19.1233 eV; energy change = 0.0000 eV; symmetry: P2/m → P2/m
Supercell 3x3x3 of FeCo2Pt (Space group: Pmm2, 108 symmetry operations)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Phase diagram of FeCo2Pt; e_above_hull: 0.017357 eV/atom; predicted_stable: True
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.1047 eV; energy change = -0.0019 eV; symmetry: P4/mmm → P4/mmm
2 unique crystal structures for composition FeNiCoPt
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.25 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -20.3650 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
FeCoNiPt (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed requested SG: Fm3m)
FeCoNiPt (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)
Phase diagram of Mn7Ni2Bi; e_above_hull: 1.254470 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -12.24 THz
Mn8Ni2Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Mn8Ni2Bi)
Phase diagram of Mn8NiBi; e_above_hull: 2.449540 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -15.56 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -58.1915 eV; energy change = -3.8872 eV; symmetry: Pmmm → Pmmm
Mn8NiBi (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.49 THz
Phase diagram of Mn4NiBi; e_above_hull: 1.047519 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -39.9696 eV; energy change = -0.7430 eV; symmetry: P4/mmm → P4/mmm
Mn4NiBi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
MnNi2Bi (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
Mn2NiBi2 (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)
MnBiNi (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed expected composition: MnBiNi)
MnCoBi (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
Supercell 3x3x3 of Mn3FeBi (Space group: P4/nmm, 432 symmetry operations)
Phase diagram of Mn3FeBi; e_above_hull: 0.192768 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Phase diagram of MnFeBi4; e_above_hull: 0.263688 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.54 THz
Phase diagram of MnFeBi; e_above_hull: 0.284968 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.07 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.1444 eV; energy change = -0.0797 eV; symmetry: P4/nmm → P4/nmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -63.0072 eV; energy change = -0.0034 eV; symmetry: P4/mcc → P4/mcc
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -77.3587 eV; energy change = -0.0226 eV; symmetry: P4/nmm → P4/nmm
4 generated crystal structures for the chemical system Mn-Fe-Bi
Supercell 3x3x3 of MnFeBi (Space group: F-43m, 2592 symmetry operations)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = 0.00 THz
Phase diagram of MnFeBi; e_above_hull: 0.420958 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -80.6568 eV; energy change = 0.0000 eV; symmetry: F-43m → F-43m
8 generated crystal structures for the chemical system Fe-Mn-Bi
MnFe6Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of MnFe5Bi; e_above_hull: 0.426856 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -5.84 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -52.1704 eV; energy change = -0.1142 eV; symmetry: P4/mmm → P4/mmm
MnFe5Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of MnFe6Bi; e_above_hull: 0.254313 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.5567 eV; energy change = -0.0596 eV; symmetry: P4/mmm → P4/mmm
Phase diagram of MnFe8Bi; e_above_hull: 0.511051 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -5.25 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -75.3464 eV; energy change = -1.7055 eV; symmetry: P4/mmm → P4/mmm
MnFe6Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
MnFe8Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.18 THz
Phase diagram of MnFe4Bi; e_above_hull: 0.732068 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.3332 eV; energy change = -0.1484 eV; symmetry: P4/mmm → P4/mmm
Fe4MnBi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4MnBi)
Supercell 2x2x2 of Mn2Fe2NiBi (Space group: Pm, 16 symmetry operations)
Phase diagram of Mn2Fe2NiBi; e_above_hull: 9.383038 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -18.45 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 11.3740 eV; energy change = -15.8014 eV; symmetry: P4/mmm → P4/mmm
Fe2Mn2BiNi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2Mn2BiNi)
Phase diagram of MnBi; e_above_hull: 0.184241 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -25.2515 eV; energy change = 0.0000 eV; symmetry: P6_3/mmc → P6_3/mmc
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
mp-568382
Phase diagram of Fe3CoN; e_above_hull: 0.080521 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.77 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -40.7885 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -179.0284 eV; energy change = -87.5695 eV; symmetry: I422 → P1
Co6Fe16Pt2 (space group: I422 #97, crystal system: tetragonal, point group: 422) (missed expected composition: Co6Fe16Pt2)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -182.1193 eV; energy change = -65.2697 eV; symmetry: Cmmm → Pm
Co6Fe16Pt2 (space group: Cmmm #65, crystal system: orthorhombic, point group: mmm) (missed expected composition: Co6Fe16Pt2)
Phase diagram of Fe2NiBi; e_above_hull: 0.370855 eV/atom; predicted_stable: False
Phase diagram of Fe8Co3Pt; e_above_hull: 0.033890 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -191.0519 eV; energy change = -0.0024 eV; symmetry: Imm2 → Imm2
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = 0.00 THz
Phase diagram of Fe15Ir; e_above_hull: 0.000000 eV/atom; predicted_stable: True
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -135.7751 eV; energy change = -0.0058 eV; symmetry: Pm-3m → Pm-3m
Fe15Ir (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)
Phase diagram of Fe4NiBi; e_above_hull: 4.419446 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -17.0334 eV; energy change = -0.0000 eV; symmetry: P4/mmm → P4/mmm
Fe4NiBi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.94 THz
Phase diagram of Fe4CoNiPt; e_above_hull: 0.334216 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -51.1571 eV; energy change = -0.0616 eV; symmetry: P4/mmm → P4/mmm
Fe4CoNiPt (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -20.0913 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
FeCoNiPt (space group: Pm #6, crystal system: monoclinic, point group: m)
FeCoNiPt (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
FeCoNiPt (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -225.8460 eV; energy change = -171.9141 eV; symmetry: Fm-3m → P1
FeCoNiPt (space group: Fm-3m #225, crystal system: cubic, point group: m-3m)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -20.0913 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
FeCoNiPt (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Supercell 3x3x3 of AlFe2Co (Space group: Pmm2, 108 symmetry operations)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -142.8136 eV; energy change = -0.0201 eV; symmetry: C2/m → C2/m
8 generated crystal structures for the chemical system Fe-Be-N
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -74.5608 eV; energy change = -0.0575 eV; symmetry: P-1 → P-1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -73.2418 eV; energy change = -0.0633 eV; symmetry: P-1 → P-1
8 generated crystal structures for the chemical system Fe-Cr-Sb
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -62.7596 eV; energy change = -0.9029 eV; symmetry: Pmmm → Pmmm
Ba2Cu3FO5Sr (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -18.2703 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
CrCuO (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
8 generated crystal structures with magnetic density 0.13, HHI score 0.3
8 generated crystal structures with magnetic density 0.15, HHI score 0.1
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phase diagram of Fe7Co; e_above_hull: 0.002261 eV/atom; predicted_stable: True
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -132.8010 eV; energy change = -0.0008 eV; symmetry: Cmmm → Cmmm
16 generated crystal structures with magnetic density 0.13
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phase diagram of FeCoB; e_above_hull: 0.016309 eV/atom; predicted_stable: True
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -184.4195 eV; energy change = -0.0193 eV; symmetry: Fmmm → Fmmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -184.6088 eV; energy change = -0.0207 eV; symmetry: Amm2 → Amm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -76.7651 eV; energy change = -0.0401 eV; symmetry: Imm2 → Imm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.8209 eV; energy change = -0.0001 eV; symmetry: I4/mmm → I4/mmm
Fe3Ge (space group: I4/mmm #139, crystal system: tetragonal, point group: 4/mmm)
16 generated crystal structures for the chemical system Fe-Co-B
Phase diagram of Fe12Co4B3; e_above_hull: 1.230313 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -129.8927 eV; energy change = -16.1968 eV; symmetry: P4/mmm → P4/mmm
Fe12Co4B (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -145.9678 eV; energy change = -179.0220 eV; symmetry: P6/mmm → P1
Fe12Co6B (space group: P6/mmm #191, crystal system: hexagonal, point group: 6/mmm)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -25.2010 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm
Fe2BiNi (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)
Phase diagram of FeCoNi; e_above_hull: 0.126083 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -21.1431 eV; energy change = -0.0228 eV; symmetry: P3m1 → P3m1
FeNiCo (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
Sweet pic I took recently. Testing out uploading a file from my phone now that Ouro is mobile friendly.
Phase diagram of FeCoNi; e_above_hull: 0.059214 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -85.3750 eV; energy change = -0.0007 eV; symmetry: Cmmm → Cmmm
Phase diagram of Fe4H; e_above_hull: 0.090332 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -36.6632 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
8 generated crystal structures with magnetic density 0.15
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -145.2329 eV; energy change = -0.0072 eV; symmetry: Cmmm → Cmmm
Phase diagram of BaCaCu; e_above_hull: 0.153296 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Supercell 2x2x2 of BaCaCu (Space group: P3m1, 48 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -7.8531 eV; energy change = -0.0127 eV; symmetry: P3m1 → P3m1
BaCaCu (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
Fe2Ni (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
FeNi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -91.9866 eV; energy change = -3.2438 eV; symmetry: P321 → P1
Phase diagram of TiO2; e_above_hull: 2.410386 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -39.3731 eV; energy change = 0.0000 eV; symmetry: C2/m → C2/m
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phase diagram of Fe12BiS; e_above_hull: 1.045589 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -97.7807 eV; energy change = -6.6532 eV; symmetry: Pm-3 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -95.6217 eV; energy change = -79.2177 eV; symmetry: Pm-3m → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -96.8643 eV; energy change = -0.3743 eV; symmetry: P6/mmm → Amm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -109.4318 eV; energy change = -166.2588 eV; symmetry: P6mm → P1
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phase diagram of Fe14Bi4S; e_above_hull: 0.649003 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -126.4532 eV; energy change = -130.5614 eV; symmetry: P-43m → R3
Phase diagram of Fe14Bi4S; e_above_hull: 1.478221 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -110.6982 eV; energy change = 0.2880 eV; symmetry: Pm-3m → P4mm
Phase diagram of Fe14Bi4S; e_above_hull: 1.494607 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -110.3871 eV; energy change = -2.3680 eV; symmetry: Pm-3m → Pm-3m
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -92.0339 eV; energy change = -1.7104 eV; symmetry: Cm → Cm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -136.3847 eV; energy change = -4.2742 eV; symmetry: Amm2 → Pm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -145.4401 eV; energy change = -24.6086 eV; symmetry: P6_3/mmc → P1
4 unique crystal structures for composition Fe14Bi2S
4 unique crystal structures for composition Fe12Bi2S
Fe14Bi2N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)
Phase diagram of Fe5BiS; e_above_hull: 0.634744 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -139.1286 eV; energy change = -3.9090 eV; symmetry: Amm2 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -93.5741 eV; energy change = -1.6122 eV; symmetry: Cm → Cm
Fe14Bi2S2 (space group: P1 #1, crystal system: triclinic, point group: 1)
Fe16Bi2S2 (space group: Amm2 #38, crystal system: orthorhombic, point group: mm2)
Fe10Bi2S2 (space group: Cm #8, crystal system: monoclinic, point group: m)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -218.3174 eV; energy change = -235.1183 eV; symmetry: P6_3/mmc → P1
Fe14Bi2N (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -125.6915 eV; energy change = -191.0446 eV; symmetry: P1 → P1
Fe14Bi2S (space group: P1 #1, crystal system: triclinic, point group: 1)
Phase diagram of Fe12Bi2S; e_above_hull: 0.546071 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -105.9565 eV; energy change = -1.5338 eV; symmetry: P4/mmm → Pmm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -89.2363 eV; energy change = -101.4257 eV; symmetry: P4/mmm → P1
Fe14Bi3S (space group: P1 #1, crystal system: triclinic, point group: 1)
Fe12Bi2S (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Fe10Bi2S (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -104.0685 eV; energy change = -9.7316 eV; symmetry: Amm2 → P1
Fe8Bi4N (space group: I-42d #122, crystal system: tetragonal, point group: -42m)
Fe12Bi2N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)
Fe10Bi2N2 (space group: Amm2 #38, crystal system: orthorhombic, point group: mm2)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -54.9939 eV; energy change = -583.2341 eV; symmetry: Pnma → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -33.4362 eV; energy change = -0.7170 eV; symmetry: P1 → Cm
4 unique crystal structures for composition Fe3BiS2
Fe2BiS3 (Space group: Pnma #62, Crystal system: orthorhombic, Point group: mmm)
(Space group: Pnma #62, Crystal system: orthorhombic, Point group: mmm)
Phase diagram of FeBiS; e_above_hull: 0.458133 eV/atom; predicted_stable: False
FeBiS (Space group: P-6m2 #187, Crystal system: hexagonal, Point group: -6m2)
Phase diagram of FeBiS; e_above_hull: 0.490172 eV/atom; predicted_stable: False
Phase diagram of MnBi; e_above_hull: 0.434377 eV/atom; predicted_stable: False
mp-22878
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.8671 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Supercell 3x3x3 of Fe4N (Space group: P4/mmm, 432 symmetry operations)
Phase diagram of Fe4N; e_above_hull: 0.095540 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.9630 eV; energy change = -0.0786 eV; symmetry: P4/mmm → P4/mmm
(Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -169.4704 eV; energy change = -146.2408 eV; symmetry: P1 → P1
(Space group: P1 #1, Crystal system: triclinic, Point group: 1)
Phase diagram of Fe5N; e_above_hull: 0.179151 eV/atom; predicted_stable: False
(Space group: C2/m #12, Crystal system: monoclinic, Point group: 2/m)
Phase diagram of Fe3Ni; e_above_hull: 0.090971 eV/atom; predicted_stable: False
(Space group: Pmmm #47, Crystal system: orthorhombic, Point group: mmm)
(Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)
Phase diagram of FeNi; e_above_hull: 0.000000 eV/atom; predicted_stable: True
FeNi (Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)
2 unique crystal structures for composition FeNi
4 unique crystal structures for composition Fe12Bi2S
Phase diagram of Fe6N; e_above_hull: 0.272291 eV/atom; predicted_stable: False
Supercell 2x2x2 of Fe6N (Space group: P1, 8 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -114.7984 eV; energy change = -1.2879 eV; symmetry: P1 → P1
Phase diagram of Ba2YCu3O7; e_above_hull: 0.024753 eV/atom; predicted_stable: False
Supercell 2x2x2 of TiO2 (Space group: P-3m1, 96 symmetry operations)
Phase diagram of TiO2; e_above_hull: 0.190769 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -26.3454 eV; energy change = -0.0003 eV; symmetry: P-3m1 → P-3m1
(Space group: P-3m1 #164, Crystal system: trigonal, Point group: -3m)
This paper introduces a model, named Chemeleon, designed to generate chemical compositions and crystal structures by learning from both textual descriptions and three-dimensional structural data.
Phase diagram of Fe16N3; e_above_hull: 0.224104 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -144.1474 eV; energy change = -0.1651 eV; symmetry: I4/mmm → I4/mmm
Fe16N2 (Space group: I4/mmm #139, Crystal system: tetragonal, Point group: 4/mmm)
Phase diagram of Fe8N; e_above_hull: 0.317927 eV/atom; predicted_stable: False
Fe16N2 (Space group: I4/mmm #139, Crystal system: tetragonal, Point group: 4/mmm)
4 generated crystal structures for the chemical system Y-Ba-Cu-O
Phase diagram of TiO2; e_above_hull: 0.003695 eV/atom; predicted_stable: False
Phase diagram of Fe4Bi5S3; e_above_hull: 0.345894 eV/atom; predicted_stable: False
Phase diagram of Fe3GeH; e_above_hull: 0.015549 eV/atom; predicted_stable: False
Phase diagram of FeBiS2; e_above_hull: 0.136538 eV/atom; predicted_stable: False
Supercell 3x3x3 of Fe3GeH (Space group: Pm-3m, 1296 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -32.9520 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m
Supercell 3x3x3 of Fe3Ir (Space group: R-3m, 972 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -100.8543 eV; energy change = 0.0000 eV; symmetry: R-3m → R-3m
4 generated crystal structures with magnetic density 0.15
Supercell 4x4x4 of FeBiS2 (Space group: P2_1/m, 256 symmetry operations)
Supercell 2x2x2 of FeBiS2 (Space group: P2_1/m, 32 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.9355 eV; energy change = -0.1362 eV; symmetry: P2_1/m → P2_1/m
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -193.6525 eV; energy change = -0.7593 eV; symmetry: R3 → R3
Generated crystal structures for Fe-Bi-S - with corrected symmetry
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)
Supercell 2x2x2 of Fe5Bi (Space group: P1, 8 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -43.3359 eV
MatterGen generated crystal structures for Fe-Bi-N
Supercell 2x2x2 of Fe13N5 (Space group: P1, 8 symmetry operations)
MatterGen generated crystal structures for Fe-N
Generated crystal structure for Fe-N
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -143.6773 eV
Supercell 2x2x2 of Ba2YCu3O7 (Space group: Pmmm, 64 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -79.7708 eV
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -125.0215 eV
Supercell 2x2x2 of Fe6N (Space group: Cm, 32 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -111.5653 eV
Supercell 3x3x3 of CBiFe4S
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -44.2005 eV
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the Kohn–Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure computations. Despite advancements, challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate machine learning models for multi-elemental materials still exist. Addressing these hurdles, this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials Project. We demonstrate its generality in predicting electronic structures across the whole periodic table, including complex multi-elemental systems, solid-state electrolytes, Moiré twisted bilayer heterostructure, and metal-organic frameworks. Moreover, we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GNoME datasets, identifying 3940 crystals with direct band gaps and 5109 crystals with flat bands. By offering a reliable efficient framework for computing electronic properties, this universal Hamiltonian model lays the groundwork for advancements in diverse fields, such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible. This paper corresponds to HamGNN v1 and the universal model weights released in 2024. https://iopscience.iop.org/article/10.1088/0256-307X/41/7/077103
The accurate modeling of spin-orbit coupling (SOC) effects in diverse complex systems remains a significant challenge due to the high computational demands of density functional theory (DFT) and the limited transferability of existing machine-learning frameworks. This study addresses these limitations by introducing Uni-HamGNN, a universal SOC Hamiltonian graph neural network that is applicable across the periodic table. By decomposing the SOC Hamiltonian into spin-independent and SOC correction terms, our approach preserves SU(2) symmetry while significantly reducing parameter requirements. Based on this decomposition, we propose a delta-learning strategy to separately fit the two components, thereby addressing the training difficulties caused by magnitude discrepancies between them and enabling efficient training. The model achieves remarkable accuracy (mean absolute error of 0.0025 meV for the SOC-related component) and demonstrates broad applicability through high-throughput screening of the GNoME dataset for topological insulators, as well as precise predictions for 2D valleytronic materials and transition metal dichalcogenide (TMD) heterostructures. This breakthrough eliminates the need for system-specific retraining and costly SOC-DFT calculations, paving the way for rapid discovery of quantum materials.
~1900 materials collected from NovoMag and Novamag datasets, cleaned CSV with CIF file and MAE value
This paper describes the open Novamag database that has been developed for the design of novel Rare-Earth free/lean permanent magnets. The database software technologies, its friendly graphical user interface, advanced search tools and available data are explained in detail. Following the philosophy and standards of Materials Genome Initiative, it contains significant results of novel magnetic phases with high magnetocrystalline anisotropy obtained by three computational high-throughput screening approaches based on a crystal structure prediction method using an Adaptive Genetic Algorithm, tetragonally distortion of cubic phases and tuning known phases by doping.
This dataset includes 3819 materials scraped from https://magmat.herokuapp.com/, the Magnetic Materials Database. See https://www.novomag.physics.iastate.edu/structure-database for citations and more resources. I've cleaned the dataset to include the available magnetic materials (in CIF format) and their properties: magnetic_ordering, total_magnetic_moment [μ_B/cell], averaged_magnetic_moment [μ_B/atom], magnetic_polarization [T], formation_energy_(vs._elemental_phases) [meV/atom], formation_energy_above_hull [meV/atom], magnetic_curie_temperature [K], magnetic_anisotropy_constant,_k_^a-c [MJ/m^3], magnetic_easy_axis, magnetic_hardness_parameter,_κ, magnetic_anisotropy_constant,_k_^b-c [MJ/m^3], magnetic_anisotropy_constant,_k_^b-a [MJ/m^3], magnetic_anisotropy_constant,_k_^d-a [MJ/m^3]
A Computational High-Throughput Study Lorenzo A. Mariano, Vu Ha Anh Nguyen, Valerio Briganti, and Alessandro Lunghi Journal of the American Chemical Society 2024 146 (49), 34158-34166 DOI: 10.1021/jacs.4c14076
About 250mb when unzipped. Columns are mp-id and Orb v2 features of the material at ground state. Generated with https://github.com/ourofoundation/materials/blob/main/experiments/magnetism/dim-red/features_dataset.py
, a ferrimagnetic material from Materials Project. https://next-gen.materialsproject.org/materials/mp-21666
CIF file for ZrFe12Si2B, a ferrimagnetic materials from Materials Project. https://next-gen.materialsproject.org/materials/mp-653838
This dataset has a set of 34,000 ferro/ferrimagnetic materials from Materials Project, their formula, if they include rare earth elements, magnetic moment, volume, magnetic density, a predicted Curie temperature, and cosine distances to some known permanent magnets like NdFeB. Distances are based on a 256 dimension embedding from Orb v2 latent space.
A 3D interactive scatter plot of magnetic materials from Materials Project. Points are colored by the materials estimated magnetic density and poitioned by UMAP reduction of Orb v2 model latent space
A collection of 5020 magnetic materials from Materials Project, with estimated magnetic density and predicted Curie temperatures.
This is a first draft of a compiled Curie temperature dataset mapping crystal structure (from Materials Project) to Curie temperature. Builds on the work of https://github.com/Songyosk/CurieML. Dataset includes ~6,800 unique materials representing 3,284 unique chemical families.
Room-temperature ferromagnets are high-value targets for discovery given the ease by which they could be embedded within magnetic devices. However, the multitude of potential interactions among magnetic ions and their surrounding environments renders the prediction of thermally stable magnetic properties challenging. Therefore, it is vital to explore methods that can effectively screen potential candidates to expedite the discovery of novel ferromagnetic materials within highly intricate feature spaces. To this end, the authors explore machine-learning (ML) methods as a means to predict the Curie temperature (Tc) of ferromagnetic materials by discerning patterns within materials databases.
Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast laser-induced spin dynamics, exchange bias, and microstructural effects. Here the authors present the key methods used in atomistic spin models which are then applied to a range of magnetic problems. They detail the parallelization strategies used which enable the routine simulation of extended systems with full atomistic resolution.
This paper presents MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, the authors introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice.
This paper introduces LLaDA, a diffusion model trained from scratch under the pre-training and supervised finetuning (SFT) paradigm. LLaDA models distributions through a forward data masking process and a reverse process, parameterized by a vanilla Transformer to predict masked tokens. https://arxiv.org/abs/2502.09992
Here we showcase a few key latent features and their relationships to each other, points colored by their Tc. We animate from 0 K to ~130 K.
Generated image from "A hairy frog" using DALL-E 3 from OpenAI.
Generated model from an image using the StabilityAI API.
Generated image from "A marble sculpture of a human male with white background" using the StabilityAI API.
Evaluation results for the MatterGen fine-tuned model candidates, with new superconducting families labeled.
3DSC dataset grouped by chemical composition, with Tc as our target. For use with MatterGen and the chemical system sampling.
Interactive plot of predicted vs. true Tc on the evaluation set.
Visualizing the counts of materials in the training and evaluation dataset by their Tc. First bin is non-superconductors, the rest are ranges of 20 K increments.
Using the 256 dimensional latent space output from the Orb model, we visualize the 3DSC(MP) dataset using UMAP with direction from Tc labels. Hover a point to see Tc, formula, and Material Project identifier.
Using the 256 dimensional latent space output from the Orb model, we visualize the 3DSC(MP) dataset using t-SNE and UMAP. The UMAP projection has been given the target for learning a manifold that keeps similar Tc materials close together.
Authors introduce Orb, a family of universal interatomic potentials for atomistic modeling of materials. Orb models are 3-6 times faster than existing universal potentials, stable under simulation for a range of out of distribution materials and, upon release, represented a 31% reduction in error over other methods on the Matbench Discovery benchmark. https://arxiv.org/abs/2410.22570
Authors present MatterSim, a deep learning model actively learned from large-scale first-principles computations, for efficient atomistic simulations at first-principles level and accurate prediction of broad material properties across the periodic table, spanning temperatures from 0 to 5000 K and pressures up to 1000 GPa. https://arxiv.org/abs/2405.04967
Not exactly the most rigorous test, but this side-by-side comparison shows the difference between running MD locally (M2 Macbook Air) and on a proper server (g4dn.2xl with T4 GPU). Each log is actually 100 simulation steps too.
Molecular dynamics simulation temperature ramping NaCl 3x3x3 supercell from 0 K to 300 K
Molecular dynamics simulation temperature ramping H2O 3x3x3 supercell from 0 K to 300 K
Simulating ice into water
https://next-gen.materialsproject.org/materials/mp-697111
Langevin temperature ramp over 10ps from 0 K to 300 K on a 3x3x3 supercell of NaCl
Langevin temperature ramp over 10ps from 0 K to 300 K on a 3x3x3 supercell of NaCl
https://next-gen.materialsproject.org/materials/mp-22851
Visualization created using .traj outputs of ASE MD simulation
Since the announcement in 2011 of the Materials Genome Initiative by the Obama administration, much attention has been given to the subject of materials design to accelerate the discovery of new materials that could have technological implications. Although having its biggest impact for more applied materials like batteries, there is increasing interest in applying these ideas to predict new superconductors. This is obviously a challenge, given that superconductivity is a many body phenomenon, with whole classes of known superconductors lacking a quantitative theory. Given this caveat, various efforts to formulate materials design principles for superconductors are reviewed here, with a focus on surveying the periodic table in an attempt to identify cuprate analogues. https://arxiv.org/abs/1601.00709
Tibetan-style vajra/dorje. Based on references from https://www.himalayanart.org/search/set.cfm?setID=563.
Authors make use of a new optical device to drive metallic K3C60 with mid-infrared pulses of tunable duration, ranging between one picosecond and one nanosecond. The same superconducting-like optical properties observed over short time windows for femtosecond excitation are shown here to become metastable under sustained optical driving, with lifetimes in excess of ten nanoseconds.
The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170-190 GPa. However, the pressures required for synthesis of these high Tc superconducting hydrides currently remain extremely high. Here we show the investigation of crystal structures and superconductivity in the La-B-H system under pressure with particle-swarm intelligence structure searches methods in combination with first-principles calculations. https://arxiv.org/abs/2107.02553
Realizing general inverse design could greatly accelerate the discovery of new materials with user-defined properties. However, state-of-the-art generative models tend to be limited to a specific composition or crystal structure. Herein, we present a framework capable of general inverse design (not limited to a given set of elements or crystal structures), featuring a generalized invertible representation that encodes crystals in both real and reciprocal space, and a property-structured latent space from a variational autoencoder (VAE). https://arxiv.org/abs/2005.07609
Here, we report a universal IAP for materials based on graph neural networks with three-body interactions (M3GNet). The M3GNet IAP was trained on the massive database of structural relaxations performed by the Materials Project over the past 10 years and has broad applications in structural relaxation, dynamic simulations and property prediction of materials across diverse chemical spaces. Chi Chen & Shyue Ping Ong https://www.nature.com/articles/s43588-022-00349-3 Preprint version from arXiv
This study employs the SuperCon dataset as the largest superconducting materials dataset. Then, we perform various data pre-processing steps to derive the clean DataG dataset, containing 13,022 compounds. In another stage of the study, we apply the novel CatBoost algorithm to predict the transition temperatures of novel superconducting materials. In addition, we developed a package called Jabir, which generates 322 atomic descriptors. We also designed an innovative hybrid method called the Soraya package to select the most critical features from the feature space. These yield R2 and RMSE values (0.952 and 6.45 K, respectively) superior to those previously reported in the literature. Finally, as a novel contribution to the field, a web application was designed for predicting and determining the Tc values of superconducting materials.
Data-driven methods, in particular machine learning, can help to speed up the discovery of new materials by finding hidden patterns in existing data and using them to identify promising candidate materials. In the case of superconductors, the use of data science tools is to date slowed down by a lack of accessible data. In this work, we present a new and publicly available superconductivity dataset (‘3DSC’), featuring the critical temperature Tc of superconducting materials additionally to tested non-superconductors.
For 4000 “low-Tc” superconductors (i.e., non-cuprate and non-iron-based), Tc is plotted vs. the a) average atomic weight, b) average covalent radius, and c) average number of d) valence electrons. Having low average atomic weight and low average number of d) valence electrons are necessary (but not sufficient) conditions for achieving high Tc in this group. d) Scatter plot of Tc for all known superconducting cuprates vs. the mean number of unfilled orbitals. c), d) suggest that the values of these predictors lead to hard limits on the maximum achievable Tc
a) Histogram of materials categorized by Tc (bin size is 2 K, only those with finite Tc are counted). Blue, green, and red denote low-Tc, iron-based, and cuprate superconductors, respectively. In the inset: histogram of materials categorized by ln(Tc) restricted to those with Tc > 10 K. b) Performance of different classification models as a function of the threshold temperature (Tsep) that separates materials in two classes by Tc. Performance is measured by accuracy (gray), precision (red), recall (blue), and F1 score (purple). The scores are calculated from predictions on an independent test set, i.e., one separate from the dataset used to train the model. In the inset: the dashed red curve gives the proportion of materials in the above-Tsep set. c) Accuracy, precision, recall, and F1 score as a function of the size of the training set with a fixed test set. d) Accuracy, precision, recall, and F1 as a function of the number of predictors
Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between superconductivity and chemical/structural properties of materials. To bridge the gap, several machine learning schemes are developed herein to model the critical temperatures (Tc) of the 12,000+ known superconductors available via the SuperCon database. Materials are first divided into two classes based on their Tc values, above and below 10 K, and a classification model predicting this label is trained. The model uses coarse-grained features based only on the chemical compositions. It shows strong predictive power, with out-of-sample accuracy of about 92%. https://www.nature.com/articles/s41524-018-0085-8
Machine-learned force fields have transformed the atomistic modeling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and human effort that must go into development and validation of potentials for each particular system of interest; and (ii) a general lack of transferability from one chemical system to the next. Here, using the state-of-the-art MACE architecture we introduce a single general-purpose ML model, trained on a public database of 150k inorganic crystals, that is capable of running stable molecular dynamics on molecules and materials.
The 2nd generation of our atoms-in-molecules neural network potential (AIMNet2), which is applicable to species composed of up to 14 chemical elements in both neutral and charged states, making it a valuable method for modeling the majority of non-metallic compounds. Using an exhaustive dataset of 2 x 107 hybrid DFT level of theory quantum chemical calculations, AIMNet2 combines ML-parameterized short-range and physics-based long-range terms to attain generalizability that reaches from simple organics to diverse molecules with “exotic” element-organic bonding.
Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. https://www.nature.com/articles/s42256-023-00716-3
This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. https://www.nature.com/articles/s41467-022-29939-5
Training in 1.58b With No Gradient Memory. Preprint paper by wbrickner
Building Ouro, searching for room-temp superconductors and rare-earth free permanent magnets with machine learning.