Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -137.7659 eV; energy change = -67.5113 eV; symmetry: Pnma → Imma
Gemini 2.5 Pro generated Fe2MnC
Phase diagram of Mn3FeC2; eabovehull: 2.438050 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -40.0287 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Gemini 2.5 Pro designed Mn3FeC2
Phase diagram of Fe8N; eabovehull: 0.018806 eV/atom; predicted_stable: True
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -152.0062 eV; energy change = -1.8905 eV; symmetry: I4/mmm → I4/mmm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -152.0066 eV; energy change = -1.8908 eV; symmetry: I4/mmm → I4/mmm
Gemini 2.5 Pro generated Fe8N
Phase diagram of LiB3O5; eabovehull: 0.566464 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -253.9843 eV; energy change = -337.9708 eV; symmetry: Pmn21 → P21
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -253.9836 eV; energy change = -337.9755 eV; symmetry: Pmn21 → P21
Experimentally designed crystal asking for composition, space group, lattice params, and wyckoff positions from an LLM (Gemini 2.5 Pro here, thinking turned on)
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 = -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: P21/c → P21/c