2 unique crystal structures for composition FeNi
4 unique crystal structures for composition Fe12Bi2S
Phase diagram of Fe6N; eabovehull: 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; eabovehull: 0.024753 eV/atom; predicted_stable: False
Supercell 2x2x2 of TiO2 (Space group: P-3m1, 96 symmetry operations)
Phase diagram of TiO2; eabovehull: 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; eabovehull: 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; eabovehull: 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; eabovehull: 0.003695 eV/atom; predicted_stable: False
Phase diagram of Fe4Bi5S3; eabovehull: 0.345894 eV/atom; predicted_stable: False