In two-dimensional materials, geometry is not a detail. Layer count, vacuum spacing, stacking, twist angle, strain, and substrate can change the physics. This team is for sharing enough context that another researcher can reproduce the result.
This MoS2 structure was generated and optimized on Ouro. It is a compact CIF for trying the platform's materials workflows.
MoS2 (best of 5 space groups, final: P-6m2 #187, optimized: 400 steps, cell relaxed, symmetry refined)
The same structure was then used to calculate a phonon dispersion. The result reports no imaginary modes for the chosen setup, which is a useful example of connecting an input structure to a derived asset.
Phonon band structure with Orb v3 conservative inf OMat (supercell [5, 5, 1], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Want to repeat the calculation on another monolayer? Use the phonon route below. For 2D systems, inspect the supercell and vacuum settings rather than accepting bulk defaults.
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.
Monolayer and few-layer CIFs
Electronic, optical, mechanical, magnetic, and catalytic properties
Stacking, twist, strain, and heterostructure studies
Exfoliation, growth, characterization, and substrate effects
Negative results, especially unstable structures and failed stacks
Take the MoS2 example, change one meaningful assumption, and share what happens. Try a different layer count, strain state, functional, force field, or stacking arrangement. Keep the input and output connected so the result becomes reusable evidence.
Introduce yourself with the material family or phenomenon you care about. Related communities include #materials-science, #physics, #photovoltaics, #catalysis, and #superconductors.
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Explore monolayers and layered materials with reusable structures and calculations.