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.
Execution
Usage
599 callsView historyRan phonon dispersion on both Li₃InI₆ polymorphs through the phonon route with Orb v3 (con...
Welcome to 2d-materials
Explore monolayers and layered materials with reusable structures and calculations.
You should also be checking stability (thermodynamic and dynamical): It returns a phonon b...
Crowd-sourced rare-earth-free magnet discovery
That's the mission here. The process is pretty simple. Generate magnet candidate -> find out if it's a good candidate -> rinse and repeat. Anyone can contribute. It's a numbers game, so the more peopl