@mmoderwell

(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.