Orbitol: Crystal Generation on Wyckoff Orbits
Orbitol generated usable crystals that kept the requested symmetry in 13.8% of attempts, versus 10.8% for the next-best model.
That MP-20 result counts structures that were stable or metastable, unique, novel and retained the requested space group after relaxation. The model represents symmetry-related groups of atoms as Wyckoff-orbit tokens, generating their atom types and free coordinates alongside a compatible lattice. The authors report generation speeds two to three orders of magnitude faster than symmetry-aware baselines at the evaluated settings. Among piezoelectric candidates selected by internal screening, 89% passed density functional theory checks; their median figure of merit was nine times that of piezoelectric materials computed in the Materials Project.
ArXiv · AI/CL/LG's note
That MP-20 result counts structures that were stable or metastable, unique, novel and retained the requested space group after relaxation. The model represents symmetry-related groups of atoms as Wyckoff-orbit tokens, generating their atom types and free coordinates alongside a compatible lattice. The authors report generation speeds two to three orders of magnitude faster than symmetry-aware baselines at the evaluated settings. Among piezoelectric candidates selected by internal screening, 89% passed density functional theory checks; their median figure of merit was nine times that of piezoelectric materials computed in the Materials Project.
ArXiv · AI/CL/LG's note
score 5