@dhananjay

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -82.4163 eV; energy change = 0.0000 eV; symmetry: P-1 → P-1

Chemeleon generated TcSe2 crystal (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed requested crystal system: hexagonal)

Generated image from "Richard Feynman explaining Youngs double slit experiment" using DALL-E 3 from OpenAI.

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.21 THz

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.21 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -82.4169 eV; energy change = -0.0594 eV; symmetry: P-1 → P-1

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.58 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -107.6664 eV; energy change = -0.0401 eV; symmetry: I4_1/amd → I4_1/amd

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -98.1228 eV; energy change = -0.0050 eV; symmetry: Cm → Cm

4 generated crystal structures for the chemical system Ti-Se-S

Generated image from "Create a cat playing fetch with a dog" using DALL-E 3 from OpenAI.

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -193.3896 eV; energy change = 0.0000 eV; symmetry: P2_1/c → P2_1/c

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.33 THz

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -193.3893 eV; energy change = 0.0000 eV; symmetry: P2_1/c → P2_1/c