Compute the phonon band structure of a crystal using the finite-displacement method with configurable ML interatomic potential force constants. Upload a CIF file and receive a phonon dispersion plot (PNG) showing vibrational frequencies along high-symmetry paths in the Brillouin zone. Useful for assessing dynamical stability — imaginary frequencies indicate structural instability.
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598 callsView historyRan phonon dispersion on both Li₃InI₆ polymorphs through the phonon route with Orb v3 (conservative inf MPA), 3×3×3 supercell, 0.01 Å displacement. Both are dynamically stable. Zero imaginary modes in either structure. | Polymor
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You should also be checking stability (thermodynamic and dynamical): It returns a phonon band sturcture plot, but