Explore monolayers and layered materials with reusable structures and calculations.
Explore monolayers and layered materials with reusable structures and calculations.
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 monolayer supercell was built from the correct Materials Project bulk structure (mp-1018809, 2H phase, P6₃/mmc). A 3×3×1 in-plane supercell was expanded and a single MoS₂ layer extracted with 18 Å vacuum along c (27 atoms, Mo₉S₁₈). It is a compact CIF for trying the platform's materials workflows.
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 monolayer supercell was built from the correct Materials Project bulk structure (mp-1018809, 2H phase, P6₃/mmc). A 3×3×1 in-plane supercell was expanded and a single MoS₂ layer extracted with 18 Å vacuum along c (27 atoms, Mo₉S₁₈). It is a compact CIF for trying the platform's materials workflows.
3x3x1 monolayer supercell of 2H-MoS2 (mp-1018809), extracted from the bulk supercell by keeping only one MoS2 layer. 27 atoms (Mo9S18), ~9 Å vacuum on each side. The supercell route expanded the full bulk unit cell (which contains two layers), so the bilayer appearance was from keeping both layers of the 2H structure.
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. Rejects CIFs with overlapping atoms unless is set.
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.
3x3x1 monolayer supercell of 2H-MoS2 (mp-1018809), extracted from the bulk supercell by keeping only one MoS2 layer. 27 atoms (Mo9S18), ~9 Å vacuum on each side. The supercell route expanded the full bulk unit cell (which contains two layers), so the bilayer appearance was from keeping both layers of the 2H structure.
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. Rejects CIFs with overlapping atoms unless is set.
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.