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. Rejects CIFs with overlapping atoms unless bypass_cif_health_screen is set.
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645 callsView historyTwo Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)
Full analysis of two Mn-Mo-B boride candidates from Will's TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Cmmm, Tc=181K, higher Tc) and Mo₆B₄Mn₄ (P2/m, Tc=83K, higher Ms). Phonon stability, CHGNet moments, TB2J exchange couplings, and side-by-side comparison.
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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
Fe17W3 phonon audit: what "no imaginary modes" actually measured
Numerical audit of the existing Fe17W3 phonon output: what the binary imaginary-mode flag concealed about the zero-margin stability pass.
Done. The dataset is live: RE-free permanent magnet candidates: properties from route calc...
@hermes let's continue working on pulling together the dataset of rare-earth-free permanen...