en: Twisted van der Waals heterostructures have recently emerged as a versatile platform for engineering interaction-driven, topological phenomena with a high degree of control and tunability. Since the initial discovery of correlated phases in twisted bilayer graphene, a wide range of moiré materials have emerged with fascinating electronic properties. While the field of twistronics has rapidly evolved and now includes a range of multi-layered systems, moiré systems comprised of double trilayer graphene remain elusive. Here, we report electrical transport measurements combined with tight-binding calculations in twisted double trilayer graphene (TDTLG). We demonstrate that small-angle TDTLG (~1.7−2.0ᵒ) exhibits an intrinsic bandgap at the charge neutrality point. Moreover, by tuning the displacement field, we observe a continuous insulator-semimetal-insulator transition at the CNP, which is also captured by tight-binding calculations. These results establish TDTLG systems as a highly tunable platform for further exploration of magneto-transport and optoelectronic properties.

en: Electric field tunable bandgap in twisted double trilayer graphene

envi

en: Environment

experimental

display_name: experimental

marvel

display_name: marvel

tight-binding

display_name: tight-binding

twisted-multilayer-graphene

display_name: twisted-multilayer-graphene

wanniertools

display_name: wanniertools


$oid: OBSOLETE

en: The dataset uploaded here records atomic positions, lattices vectors and Python scripts for tight-binding calculations related to the paper entitled "Modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules." In a family of nanographene called phenalenyl-tessellation molecules (PTMs), two types of zero modes appear: one is uniformly extended over the entire molecule and the other is localized around vacancies. Therefore, it is expected that energy bands reflecting the properties of these two types of zero modes will appear in a honeycomb PTM (H-PTM). In this study, we show that modulated energy gap and the Fermi velocity of Dirac bands appear in H-PTMs and that the effective two-site model has positive integer hopping ratios based on the uniformly extended zero mode and  the number of connections between PTMs. Furthermore, we find that the localized zero modes around vacancies can coexist with the modulated Dirac bands. The tight-binding calculations confirm that modulated Dirac bands with integer hopping ratios and coexisting localized zero modes that are consistent with analytical solutions for H-PTMs.

en: Tight-binding calculation files of modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules

materialscloud

approval_status: approved

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

political_level: other

state: active

type: organization

psi

capacity: public

type: dataset

key: guid

key: uri

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

fr: Environnement

it: Ambiente

band-gap

display_name: band-gap

flat-bands

display_name: flat-bands

graphene

display_name: graphene

honeycomb-lattice

display_name: honeycomb-lattice

tight-binding-model

display_name: tight-binding-model


en:
Quantifying the uncertainty of regression models is essential to ensure their reliability, particularly since their application often extends beyond their training domain. Based on the solution of a constrained optimization problem, this work proposes 'prediction rigidities' as a formalism to obtain uncertainties of arbitrary pre-trained regressors. A clear connection between the suggested framework and Bayesian inference is established, and a last-layer approximation is developed and rigorously justified to enable the application of the method to neural networks. This extension affords cheap uncertainties without any modification to the neural network itself or its training procedure. The effectiveness of this approach is shown for a wide range of regression tasks, ranging from simple toy models to applications in chemistry and meteorology.
This record includes computational experiments supporting the MLST paper titled "A prediction rigidity formalism for low-cost uncertainties in trained neural networks".

confidence-interval

display_name: confidence-interval

laplace-approximation

display_name: laplace-approximation

machine-learning

display_name: machine-learning

neural-networks

display_name: neural-networks

neural-tangent-kernel

display_name: neural-tangent-kernel

prediction-rigidity

display_name: prediction-rigidity

regressors

display_name: regressors

uncertainty-quantification

display_name: uncertainty-quantification


en: An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials such as plastics. We performed ensembles of quantum simulations of radiation damage in a polyethylene analog using the Density Functional Tight Binding method to help bind its radiolysis and subsequent degradation as a function of radiation dose. Chemical degradation products are categorized with a graph theory approach, and we compute occurrence rates of unsaturated carbon bond formation, crosslinking, cycle formation, chain scission reactions, and out-gassing products. Statistical correlations between product pairs show significant correlations between chain scission reactions, unsaturated carbon bond formation, and out-gassing products, though these correlations decrease with increasing atom recoil energy. Our results present relatively simple chemical descriptors as possible indications of network rearrangements in the middle range of excitation energies. The data set contains how DFTB+ simulations were setup and running isomorphic analysis and graphs to obtain chemical structures.

en: Quantum simulations of radiation damage in a molecular polyethylene analog

dftb

display_name: dftb

graph-theory

display_name: graph-theory

isomorphic-analysis

display_name: isomorphic-analysis

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation


en: The dataset contains records of Charpy V-notch impact tests of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on Charpy impact test properties. The dataset was created through an extensive literature review of scientific articles. The extracted data points from the literature review are organized into a tabular format database containing 4,961 test records with 55 parameters, including material type and composition, manufacturing information, irradiation conditions, specimen size and dimensions, and Charpy properties. Materials science experts conducted systematic validation checks to ensure the accuracy of the information related to material type, manufacturing processes, treatment methods, chemical composition, testing conditions, as well as other pertinent information.

en: Dataset of Charpy V-notch impact test records of nuclear structural materials

charpy-v-notch-impact-test

display_name: charpy-v-notch-impact-test

miniature-specimens

display_name: miniature-specimens

nuclear-structural-materials

display_name: nuclear-structural-materials

reactor-pressure-vessel-steels

display_name: reactor-pressure-vessel-steels

specimen-size-effect

display_name: specimen-size-effect

sub-sized-specimens

display_name: sub-sized-specimens


en: We employ ab-initio electronic-structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2H-NbSe₂. We demonstrate that the vertical stacking can give rise to a variety of patterns that may lower the symmetry of the charge-density waves exhibited separately by the two composing 1H-NbSe₂ monolayers. The general tendency to a spontaneous symmetry breaking observed in the ground state and the first excited states is shown to originate from a non-negligible interlayer coupling. Simulated images for scanning tunneling microscopy as well as geometric structure factors show signatures of the different stacking orders. This may not only be useful to reinterpret past experiments on surfaces and thin films, but it may also be exploited to devise ad hoc experiments for the investigation of the stacking order in 2H-NbSe₂. We anticipate that our analysis not only applies to the 2H-NbSe₂, but is also relevant for thin films and bulk, whose smallest centrosymmetric component is indeed the bilayer. Finally, our results illustrate clearly that the vertical stacking is not only important for 1T structures, as exemplified by the metal-to-insulator transition observed in 1T-TaS₂, but seems to be a general feature of metallic layered transition metal dichalcogenides as well. The dataset includes the fully relaxed atomic positions of the most favorable charge-density waves, as well as the main output files of the electronic structure calculations. Selected files for the charge densities are also included.

en: Stacking of charge-density waves in 2H-NbSe₂ bilayers

charge-density-waves

display_name: charge-density-waves

dft

display_name: dft

marie-curie-fellowship

display_name: marie-curie-fellowship

stacking-order

display_name: stacking-order

transition-metal-dichalcogenides

display_name: transition-metal-dichalcogenides


en:
Passivation oxide formation is the key for corrosion control of metal alloys.  The kinetics of competing oxide formation and dissolution determines alloy corrosion behaviors in aqueous solution. Despite the important role of the multi-component oxide evolution, little has been known on the kinetics from the atomistic level.  We have built a computational framework that enables simulations of competing kinetic processes in multi-component oxides from first principles. The effects of applied voltage, pH and temperature on oxide growth, dissolution and reprecipitation can all be captured in this model. Combining with our experimental measurements on Alloy 22 and a Ni80%-Cr20% model alloy, we identified three voltage regimes with distinct oxide thicknesses and compositions.
The oxide energetics of various stoichiometries are calculated by the density functional theory (DFT). Then the obtained data are used to train a surrogate lattice Hamiltonian with the cluster expansion (CE) method. Finally, kinetic Monte Carlo (KMC) simulations are run with the cation hopping barriers calculated on-the-fly based on the local environments from the combination of the above Hamiltonian and the linear Brønsted−Evans−Polanyi (BEP) relation.

en: Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys

cluster-expansion

display_name: cluster-expansion

kinetics

display_name: kinetics

ni-cr-oxide

display_name: ni-cr-oxide

vasp

display_name: vasp


en: Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increase in the number of fitting parameters and training set size. We introduce the embedded cluster expansion (eCE) formalism that enables the parameterization of accurate on-lattice surrogate models for alloys containing several chemical species. The eCE model simultaneously learns a low dimensional embedding of site basis functions along with the weights of an energy model. A prototypical senary alloy comprised of elements in groups 5 and 6 of the periodic table is used to demonstrate that eCE models can accurately reproduce ordering energetics of complex alloys without a significant increase in model complexity. Further, eCE models can leverage similarities between chemical elements to efficiently extrapolate into compositional spaces that are not explicitly included in the training dataset. The eCE formalism presented in this study unlocks the possibility of employing cluster expansion models to study multicomponent alloys containing several alloying elements.

en: Constructing multicomponent cluster expansions with machine-learning and chemical embedding

ab-initio

display_name: ab-initio

machine-learning

display_name: machine-learning


en: Hydrogen boride (HB) sheet is a newly developed two-dimensional boron-based nanosheet. To explore its potential in electronic and catalytic applications, it's crucial to assess its chemical stability with common substances. In this study, we examine its stability in water, a substance frequently encountered in ambient conditions and various applications. Focusing on the HB sheet's edge, we utilized a nanoribbon model to observe water-edge interactions. This record includes the crystal structures optimized through first-principles calculations, which were used to analyze the properties and interactions between water and the HB sheet. Additionally, input files for system calculations are provided to facilitate reproducibility of the study's results.

en: Interplay of hydrogen boride sheets with water: An insight into edge stability

boron

display_name: boron

density-functional-theory

display_name: density-functional-theory

hydrogen-boride-sheet

display_name: hydrogen-boride-sheet

water

display_name: water


en: Within many-body perturbation theory, we calculate band offsets for a set of epitaxial interfaces, including AlP/GaP, AlAs/GaAs, Ge/AlAs, Ge/GaAs, Ge/ZnSe, Si/GaP, ZnSe/GaAs, and CaF2/Si. We consider various quasiparticle self-consistent 𝐺𝑊 schemes with or without including vertex functions. In particular, we consider two types of effective vertex functions complying with the Ward identity in the long range, one of which additionally carries a short-range part, which has been found to improve ionization potentials. The obtained band offsets correspond to model interface structures that match the experimental lattice parameters of the bulk components. Strain, zero-phonon renormalization, and spin-orbit coupling effects are properly accounted for. For the band offsets of the semiconductor-semiconductor interfaces, all the self-consistent 𝐺𝑊 schemes yield similar mean absolute errors on the order of 0.2 eV. In the case of the CaF2/Si interface, the calculated band offsets show large indetermination spanning an interval up to 1 eV, the discrepancy with respect to experiment being correlated with the error by which the band gap of the insulator is described. Through 𝐺𝑊 calculations for selected interface models, we further assess the effect of self-consistently updating the charge density. Our result support the practice of relying on semilocal or hybrid-functional schemes for determining the line-up potential.

en: Band alignments through quasiparticle self-consistent 𝐺𝑊 with efficient vertex corrections

envi

en: Environment

band-alignments

display_name: band-alignments

epitaxial-interfaces

display_name: epitaxial-interfaces

gw-calculations

display_name: gw-calculations


en:
The adsorption energies of perfluorobutanesulfonic acid, perfluorobutanoic acid, and trifluoroacetic acid on functionalized activated carbon are calculated from first principles. We introduce a novel approach based on a thermochemical cycle and a continuum solvation model to address neutral and charged adsorption complexes and account for concentration, pH, and pore-size effects. The results highlight the benefit of N-based functional groups for enhancing the removal of challenging, short-chain perfluoroalkyl substances from water by activated carbon.

This record includes the output files of Quantum ESPRESSO relaxation calculations of PFAS adsorption on functionalized activated carbon.

en: Adsorption of Short-Chain Perfluoroalkyl Substances (PFAS) on Functionalized Activated Carbon from First Principles

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

activated-carbon

display_name: activated-carbon

dft

display_name: dft

pfas

display_name: pfas


en:
In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based models to methods based on the three-dimensional structure of reactants and products. In tandem, many representations have been developed to predict experimental targets, which may hold promise for barrier prediction as well. Here, we bring together all of these efforts and benchmark various methods (Morgan fingerprints, the DRFP, the CGR representation-based Chemprop, SLATMd, B²Rl², EquiReact and language model BERT + RXNFP) for the prediction of computed activation barriers on three diverse datasets.
This record includes data to support the article "Benchmarking machine-readable vectors of chemical reactions on computed activation barriers". This supports the github repository https://github.com/lcmd-epfl/benchmark-barrier-learning which contains the codes and duplicates the data.

benchmark

display_name: benchmark

chemical-reactions

display_name: chemical-reactions

epfl

display_name: epfl

erc

display_name: erc

snsf

display_name: snsf


en: The dataset contains records of Charpy V-notch impact tests of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on Charpy impact test properties. The dataset was created through an extensive literature review of scientific articles. The extracted data points from the literature review are organized into a tabular format database containing 4,775 test records with 55 parameters, including material type and composition, manufacturing information, irradiation conditions, specimen size and dimensions, and Charpy properties. Materials science experts conducted systematic validation checks to ensure the accuracy of the information related to material type, manufacturing processes, treatment methods, chemical composition, testing conditions, as well as other pertinent information.

en: Dataset of Charpy V-notch impact test records of nuclear structural materials

charpy-v-notch-impact-test

display_name: charpy-v-notch-impact-test

miniature-specimens

display_name: miniature-specimens

nuclear-structural-materials

display_name: nuclear-structural-materials

reactor-pressure-vessel-steels

display_name: reactor-pressure-vessel-steels

specimen-size-effect

display_name: specimen-size-effect

sub-sized-specimens

display_name: sub-sized-specimens


en: This study discloses the effect of hydrogen impurities on the local chemical bonding states and structure of amorphous alumina films by predicting measured Auger parameter shifts using a combination of atomistic and electrostatic modeling. Different amorphous alumina polymorphs with variable H-content and density, as grown by atomic layer deposition, were successfully modeled using a universal machine learning interatomic potential. The annealing of highly defective crystalline hydroxide structures with experimental H-contents at the corresponding atomic layer deposition temperatures led to excellent agreement between theory and experiment in the density and structure of the resulting amorphous alumina polymorphs. The measured Auger parameter shifts of Al cations in such polymorphs were accurately predicted with respect to the H content by assuming that all H atoms are present in the form of hydroxyl ligands in the randomly interconnected 4-fold, 5-fold, and 6-fold nearest-coordination spheres of Al. As revealed by a combination of atomistic and electrostatic modeling, the measured Auger shifts with an increase in the H content and an accompanying decrease in the oxide density depend on the complex correlations between local coordination, bond lengths, bond angles, and ligand type(s) around the core-ionized atoms. Moreover, cryogenic X-ray photoelectron spectroscopy is suggested to offer new insights into the local chemical and structural building blocks of crystalline and amorphous oxides by reducing thermal noise. These findings and fundamental knowledge contribute to advancing the design of e.g. hydrogen oxide barrier films, oxide membranes for H separation, H storage materials, and fuel cells for a hydrogen-based economy.

en: Effect of hydrogen on the local chemical bonding states and structure of amorphous alumina by atomistic and electrostatic modeling and first principles calculations of auger parameter shifts

amorphous-oxide

display_name: amorphous-oxide

atomic-layer-deposition-ald

display_name: atomic-layer-deposition-ald

auger-parameter

display_name: auger-parameter

density-functional-theory-dft

display_name: density-functional-theory-dft

electrostatic-modeling

display_name: electrostatic-modeling

hydrogen

display_name: hydrogen

molecular-dynamics-md

display_name: molecular-dynamics-md

x-ray-photoelectron-spectroscopy-xps

display_name: x-ray-photoelectron-spectroscopy-xps


en: Chalcogenide perovskites have emerged as a promising class of materials for the next generation of optoelectronic applications, with BaZrS3 attracting significant attention due to its wide bandgap, earth-abundant composition, and thermal and chemical stability. However, previous studies have consistently reported weak and ambiguous photoluminescence (PL), regardless of synthesis method, raising questions about the intrinsic optoelectronic quality of this compound. In this work, strong, band-to-band-dominated PL is demonstrated at room temperature in high-quality BaZrS3 single crystals, with a PL quantum yield of ∼0.005%. Despite the narrow, single-component PL emission band, time-resolved PL measurements reveal a carrier lifetime of 1.0 ± 0.2 ns. To understand the origin of the strong PL and short carrier lifetime, multiwavelength excitation and polarization-dependent Raman measurements are performed, supported by first-principles lattice dynamics calculations. All 23 theoretically predicted Raman-active modes and their symmetries are identified, providing a comprehensive reference for future studies. These results indicate that phonon-assisted carrier decay and nontrivial electron-phonon interactions contribute to the short carrier lifetimes, as evidenced by Raman spectroscopy and DFT calculations. Further studies on compositional variations or partial cation/anion substitutions can mitigate electron-phonon coupling and enhance carrier lifetimes. By establishing a detailed reference for the intrinsic vibrational and optoelectronic properties of BaZrS3, this work paves the way for further advancements in chalcogenide perovskites for energy and optoelectronic technologies.

en: BaZrS3 lights up: the interplay of electrons, photons, and phonons in strongly luminescent single crystals

chalcogenide-perovskite

display_name: chalcogenide-perovskite

electron-phonon-coupling

display_name: electron-phonon-coupling

optoelectronic

display_name: optoelectronic

raman-spectroscopy

display_name: raman-spectroscopy


en: Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb3 skutterudite and their effect on its electronic structure using Hubbard-corrected density-functional theory calculations. We identify multiple magnetic and charge-disproportionated configurations, with an antiferromagnetic metallic ground state. Paramagnetic fluctuations modeled through a special quasirandom spin structure open a 61 meV gap, consistent with experiments. This state features non-degenerate spin channels and band-avoided crossings, hinting at a potential altermagnetic transition with topological features. Mapping the electronic structure to a Heisenberg Hamiltonian fails to explain the low Néel temperature (10 K), highlighting the role of magnetic exchange frustration and the need for more in-depth experimental investigations.This dataset contains first-principles calculations supporting the study “Spin fluctuations steer the electronic behavior in the FeSb₃ skutterudite”. It includes linear-response Hubbard parameters, phonon dispersions, electronic band structures, special quasirandom structures modeling of paramagnetism, and magnetic exchange interactions for FeSb₃. The data document how spin fluctuations stabilize the structure, open a small electronic gap, and strongly affect magnetic energetics.

en: Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite

condensed-matter-physics

display_name: condensed-matter-physics

first-principles-simulations

display_name: first-principles-simulations

heisenberg-model

display_name: heisenberg-model

magnetism

display_name: magnetism

paramagnetism

display_name: paramagnetism

special-quasi-random-structures

display_name: special-quasi-random-structures

spin-fluctuations

display_name: spin-fluctuations


en: Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond density-functional theory  remains a challenge. We introduce here a finite-difference framework for computing electron-phonon couplings for any electronic structure method that provides eigenvalues and eigenvectors, and showcase applications for hybrid and Koopmans functionals, and $GW$ many-body perturbation theory. Our approach introduces a novel projectability scheme based on eigenvalue differences and bypasses many of the limitations of the direct finite difference methods. It also leverages symmetries to reduce the number of independent atomic displacements, thereby keeping computational costs manageable. This approach enables seamless integration with established first-principles codes for generating displaced supercells, performing Wannier interpolations, and evaluating transport properties. Applications to silicon and gallium arsenide show that advanced electronic-structure functionals predict different electron-phonon couplings and modify band curvatures, resulting in much more accurate estimates of intrinsic carrier drift mobilities and effective masses. In general, our method provides a robust and accessible framework for exploring electron-phonon interactions in complex materials with state-of-the-art electronic structure methods.

en: Carrier mobilities and electron-phonon interactions beyond DFT

beyond-dft-methods

display_name: beyond-dft-methods

boltzmann-transport-equation

display_name: boltzmann-transport-equation

koopmans-functional

display_name: koopmans-functional

snsf

display_name: snsf


en:
Experiments involving resonant optical excitation of infrared-active phonons in crystals have emerged as a powerful new way to tune materials properties. A puzzling and so far unexplained aspect of some so-called nonlinear phononics experiments is that the observed lifetimes of the optically created metastable phases are sometimes orders of magnitude longer than expected based on the nonlinear phononics mechanism assumed in most works. We use a combination of phenomenological theory and first-principles calculations to demonstrate that strong coupling between different lattice degrees of freedom (strains and Raman-active phonons) can give rise to a long-lived metastable phase recently observed in experiments on perovskite LaAlO3 [Hortensius et al. npj Quantum Mater. 5 95 (2020)]. We show that the long-timescale oscillatory response in the experimental optical reflectivity data is not due solely to shear strains, as originally suggested, but arises from a “hybrid” mode involving displacements of Raman-active phonons of the same symmetry. Our work suggests that strong coupling between different order parameters can provide a mechanism for long-lived optically created metastable phases and points towards strategies, such as strain engineering, for modifying or increasing the lifetime of light-induced phases in ultrafast optical experiments.

This archive contains the data files used to produce Figures 2-4 of the described paper.

en: Understanding long-lived metastable phases in ultrafast optical experiments

complex-oxides

display_name: complex-oxides

first-principles

display_name: first-principles


en: Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throughput screening: CuC2, TaSe3, and AuSe2, to gain insight into the thermodynamic and anharmonic behaviors of nanowires that could be exfoliated from weakly-bonded three-dimensional materials. We analyze thermal stability, linear thermal expansion, and anharmonic heat capacity using the stochastic self-consistent harmonic approximation. Notably, our work unveils exotic features common among all the 1D wires: a colossal record negative thermal expansion and very large deviations from the Dulong-Petit law due to strong anharmonicity.

en: Extreme anharmonicity and thermal contraction of 1D wires

envi

en: Environment

anharmonicity

display_name: anharmonicity

density-functional-theory

display_name: density-functional-theory

heat-capacity

display_name: heat-capacity

negative-thermal-expansion

display_name: negative-thermal-expansion

one-dimensional-materials

display_name: one-dimensional-materials

sscha

display_name: sscha


en: The confining walls made by 2D materials are often considered as solid boundary conditions in studies of fluid transport through nanochannels, while the atomically thin walls inherently exhibit thermal fluctuations at finite temperature. In this work, we investigate the solid-liquid interfacial friction properties of water confined within flexible nanochannels using machine-learning-potential molecular dynamics. Surprisingly, we find that the friction coefficient (λ) increases with lateral size L in the flexible nanochannels, following a linear relationship with 1/L, which is absent in rigid channels. For thicker nanochannel walls with large bending stiffness (D), this size dependence weakens. This 1/L scaling resembles the size-dependent thermal fluctuation amplitude of 2D sheets, suggesting that λ can be well controlled by applying the mechanical strain to the channel walls via controlling the phonon modes associated with surface fluctuations. Further analysis reveals that the λ can be decomposed into the contribution from lattice roughness and the thermal-fluctuation-induced ripple of 2D surface, where the second term scales with D−1/2. These findings offer insights into the manipulation of nanoscale flow through precise control of local curvature and fluid-solid coupling.

en: Machine-learning potential molecular dynamics reveals the critical role of flexibility in solid-liquid nanofluidic friction

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

flexibility

display_name: flexibility

liquidsolid-friction

display_name: liquidsolid-friction

machine-learning-potential

display_name: machine-learning-potential


en:
In this paper, we show many-body calculations of magnon-phonon (mag-ph) coupling based on the ab initio Bethe-Salpeter equation. We derive expressions for mag-ph coupling matrices and compute them in 2D ferromagnets, focusing on hydrogenated graphene and monolayer CrI3. Our analysis shows that electron-phonon (e-ph) and mag-ph interactions differ significantly, where modes with weak e-ph coupling can exhibit strong mag-ph coupling (and vice versa), and reveals which phonon modes couple more strongly with magnons. In both materials studied here, the inelastic magnon relaxation times decrease abruptly above the threshold for emission of strongly coupled phonons, revealing a low-energy window where magnons are long-lived. Averaging over this window, we compute the temperature-dependent magnon mean-free path, a key figure of merit for spintronics, entirely from first principles. The theory and computational tools shown in this work enable studies of magnon interactions, scattering, and dynamics in generic materials, advancing the design of magnetic systems and magnon- and spin-based devices.

This archive include the necessary inputs for DFT, DFPT in Quantum Espresso, and GW-BSE in Yambo code. Since the routine for magnon-phonon coupling is not published, we provided the raw data files used for the figures in our paper as the reference.

en: Magnon-phonon interactions from first principles

bethe-salpeter-equation

display_name: bethe-salpeter-equation

magnon-phonon-coupling

display_name: magnon-phonon-coupling


en: Rare-earth superhydrides have attracted considerable attention because of their high critical superconducting temperature under extreme pressures. They are known to have localized valence electrons, implying strong electronic correlations. However, such many-body effects are rarely included in first-principles studies of rare-earth superhydrides because of the complexity of their high-pressure phases. In this work, we use a combined density functional theory and dynamical mean-field theory approach to study both electrons and phonons in the prototypical rare-earth superhydride CeH9, shedding light on the impact of electronic correlations on its critical temperature for phonon-mediated superconductivity. Our findings indicate that electronic correlations result in a larger electronic density at the Fermi level, a bigger superconducting gap, and softer vibrational modes associated with hydrogen atoms. Together, the inclusion of these correlation signatures increases the Migdal-Eliashberg superconducting critical temperature from 47 K to 96 K, close to the measured 95 K. Our results reconcile experimental observations and theoretical predictions for CeH9 and herald a path towards the quantitative modeling of phonon-mediated superconductivity for interacting electron systems.

en: Impact of electronic correlations on the superconductivity of high-pressure CeH9

electronic-correlations

display_name: electronic-correlations

high-pressure

display_name: high-pressure

superconductivity

display_name: superconductivity


en: Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore good candidates to exhibit many-body effects. We focus on electron transport in a two-terminal single-molecule junction setup, where the molecular bridge consists of an organic radical with a molecular orbital that hosts a single unpaired electron (SOMO). We perform beyond state-of-the-art numerical simulations combining an ab-initiodescription of the chemical environment, with quantum field-theoretical techniques that account for many-body effects. The key observation is that the SOMO resonance is prone to splitting and we identify a giant electronic scattering rate as the driving many-body mechanism, akin to that of the Mott metal-to-insulator transition. By comparing linear and cyclic radicals, we show that the spatial distribution of the SOMO and its projection on the molecular backbone have dramatic consequences for the transport properties of the junction. We argue that the phenomenon and the underlying microscopic mechanism apply to a broad family of open-shell molecular systems, and can explain puzzling experimental observations such as suppressed conductance in radical junctions.

en: Strongly correlated physics in organic open-shell quantum systems

dft

display_name: dft

dmft

display_name: dmft

exact-diagonalization

display_name: exact-diagonalization

transport

display_name: transport


en: Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains challenging, starting from the self-interaction errors affecting localized and partially filled $d$-orbitals in density-functional theory (DFT) with (semi-)local functionals. In this work, we compare three advanced first-principles approaches for computing magnetic exchange parameters and magnon dispersions in NiO and MnO, all based on a common DFT+$U$ ground state with ab initio Hubbard $U$ values obtained from density-functional perturbation theory. Two methods extract exchange parameters directly: one via total-energy differences using the four-state mapping ($\Delta E$), and the other via the magnetic force theorem (MFT) using infinitesimal spin rotations. Magnon dispersions are then obtained from a Heisenberg Hamiltonian through linear spin-wave theory (LSWT). The third approach, time-dependent density-functional perturbation theory with $U$ (TDDFPT+$U$), yields magnon dispersions directly from the dynamical spin susceptibility, with exchange parameters fitted a posteriori, for comparison, via LSWT. Our results show that TDDFPT+$U$ and the Heisenberg model based on $\Delta E$-derived parameters align well with experimental neutron scattering data, whereas the MFT-based approach shows larger discrepancies, possibly due to some inherent approximations and limitations of the particular implementation used. This study benchmarks the accuracy of state-of-the-art first-principles techniques for spin-wave modeling and contributes to advancing reliable computational tools for the study and design of magnetic materials.

en: Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles

dftu

display_name: dftu

four-state-mapping-analysis

display_name: four-state-mapping-analysis

heisenberg-j

display_name: heisenberg-j

linear-spin-wave-theory

display_name: linear-spin-wave-theory

magnetic-force-theorem

display_name: magnetic-force-theorem

magnon-dispersion

display_name: magnon-dispersion

magnons

display_name: magnons

mno

display_name: mno

nio

display_name: nio

quantum-espresso

display_name: quantum-espresso

spin-waves

display_name: spin-waves


en: This dataset contains the optimized structures of hole polarons in anatase and rutile TiO₂, calculated using the DFT+U and PBE0(α) functionals, with parameters tuned to satisfy the piecewise linearity condition. It also includes hole polaron migration paths in anatase and rutile, optimized using the nudged elastic band method at the DFT+U level. Additionally, pristine TiO₂ structures and an example input file for Quantum ESPRESSO are provided.

en: Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals

anatase

display_name: anatase

hopping

display_name: hopping

polaron

display_name: polaron

rutile

display_name: rutile

semiconductor

display_name: semiconductor


en:
This record contains the complete optimization trajectories, potential model, and analysis data for the Nudged Elastic Band (NEB) calculation of the ethylene + N$_2$O cycloaddition, a Grignard rearrangement, and a bicyclobutane  reaction. This dataset supports the accompanying manuscript "Two-dimensional RMSD projections for reaction path visualization and validation" and enables the full reproduction of the reported 2D RMSD landscapes and 1D energy profiles.

Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involvestrajectories conventionally plotted in terms of the relative energy to the initial state against a cumulative displacement variable, or the image number.These dimensional reductions obscure structural rearrangements in high dimensions and are often history dependent. This precludes the ability tocompare optimization histories of different methods beyond the number of calculations, time taken, and final saddle geometry. We present a method mappingtrajectories onto a two-dimensional projection defined by a permutation corrected root mean square deviation from the reactant and product configurations. Energyis represented as an interpolated color-mapped surface constructed from all optimization steps using a gradient-enhanced Gaussian Process with the inversemultiquadric kernel, whose posterior variance contours delineate data-supported regions from extrapolated ones. A rotated coordinate frame decomposes the RMSDplane into reaction progress and orthogonal distance. We show the utility of the framework on a cycloaddition reaction, where a machine-learned potentialsaddle and density functional theory reference lie on comparable energy contours despite geometric displacements, along with the ratification of thevisualization for more complex reactions, a Grignard rearrangement, and a conrotatory bicyclobutane ring opening.

The provided data encompasses the entire computational workflow: from the pre-trained PET-OMAT machine-learned potential and initial endpoint geometries to the intermediate NEB optimization steps and the final converged reaction path.

nudged-elastic-band

display_name: nudged-elastic-band

saddle-search-methods

display_name: saddle-search-methods

transition-states

display_name: transition-states

visualization

display_name: visualization


en: The choice of structural resolution is a fundamental aspect of protein modelling, determining the balance between descriptive power and interpretability. Although atomistic simulations provide maximal detail, much of this information is redundant to understand the relevant large-scale motions and conformational states. Here, we introduce an unsupervised, information-theoretic framework that determines the minimal number of atoms required to retain a maximally informative description of the configurational space sampled by a protein. This framework quantifies the informativeness of coarse-grained representations obtained by systematically decimating atomic degrees of freedom and evaluating the resulting clustering of sampled conformations. Application to molecular dynamics trajectories of dynamically  diverse proteins shows that the optimal number of retained atoms scales linearly with system size, averaging about four heavy atoms per residue--remarkably consistent with the resolution of well-established coarse-grained models, such as MARTINI and SIRAH. Furthermore, the analysis shows that the optimal retained atoms number depends not only on molecular size but also on the extent of conformational exploration, decreasing for systems dominated by collective motions. The proposed method establishes a general criterion to identify the minimal structural detail that preserves the essential configurational information, thereby offering a new viewpoint on the structure-dynamics-function relationship in proteins and guiding the construction of parsimonious yet informative multiscale models.

en: Determining the optimal structural resolution of proteins through an information-theoretic analysis of their conformational ensemble

coarse-graining

display_name: coarse-graining

model-resolution

display_name: model-resolution

molecular-dynamics

display_name: molecular-dynamics


en: This study introduces new models that incorporate layer corrugation and interface roughness into standard approaches for measuring interface stress in nanomultilayers (NMLs). Applied to Cu/W NMLs, these models show that ignoring such features can inflate measured interface stress by up to 0.4 J/m^2. However, corrugation and roughness alone cannot account for the extreme stresses reported, suggesting that atomic-scale phenomena (e.g., intermixing and metastable phase formation at the interfaces) dominate. These findings highlight the importance of balancing bilayer counts and thickness-to-roughness ratios for reliable stress quantification, providing a practical pathway to designing and characterizing advanced nanocomposite coatings with improved accuracy.

en: Refining interface stress measurement in nanomultilayers through layer corrugation and interface roughness corrections

envi

en: Environment

corrugations

display_name: corrugations

interface-stress

display_name: interface-stress

model

display_name: model

nanomultilayers

display_name: nanomultilayers

roughness

display_name: roughness


en:
This dataset contains the model training scripts, training sets, evaluation results, and analysis notebooks associated with the work "Resolving the Body-Order Paradox of Machine Learning Interatomic Potentials" by Chong et al. Abstract of the work is shared below:

"In many cases, the predictions of machine learning interatomic potentials (MLIPs) can be interpreted as a sum of body-ordered contributions, which is explicit when the model is directly built on neighbor density correlation descriptors, and implicit when the model captures the correlations through non-linear functions of low body-order terms. In both cases, the "effective body-orderedness" of MLIPs remains largely unexplained: how do the models decompose the total energy into body-ordered contributions, and how does their body-orderedness affect the accuracy and learning behavior? In answering these questions, we first discuss the complexities in imposing the many-body expansion on ab initio calculations at the atomic limit. Next, we train a curated set of MLIPs on datasets of hydrogen clusters and reveal the inherent tendency of the ML models to deduce their own, effective body-order trends, which are dependent on the model type and dataset makeup. Finally, we present different trends in the convergence of the body-orders and generalizability of the models, providing useful insights for the development of future MLIPs."

en: Resolving the body-order paradox of machine learning interatomic potentials

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

atomic-cluster-expansion

display_name: atomic-cluster-expansion

body-orderedness

display_name: body-orderedness

machine-learning-interatomic-potentials

display_name: machine-learning-interatomic-potentials

many-body-expansion

display_name: many-body-expansion


en: The 𝛽-pyrochlore is a charge ice – each tetrahedron of the pyrochlore lattice is occupied by two Ni2+ and two Cr3+ according to an ice rule, resulting in fully packed same-species loops with power-law length distribution. Using inelastic neutron scattering and numerical simulations, we show that the spin dynamics can be well described by a model with three antiferromagnetic interaction strengths, one for Ni-Ni, Cr-Ni, and Cr-Cr interactions. Because the strengths of the two intra-loop interactions are quite different, the fluctuations of each type of loop can be identified in the spectrum. therefore forms an algebraic loop liquid in which power-law cation correlations control the spin dynamics. Our parameters predict a transition to spin nematic order with associated arrest of dynamics at 𝑇𝑛≈0.55 K, while we observe a freezing transition at 𝑇𝑓=2.3K. Measurements of magnetisation, ac and non-linear susceptibility show that this is not a canonical spin glass transition so we associate it with the development of slow dynamics due to inter-loop nematic correlations.

en: Supporting data for the paper "Algebraic loop liquid in the pyrochlore CsNiCrF6"

correlated-disorder

display_name: correlated-disorder

frustrated-magnetism

display_name: frustrated-magnetism

inelastic-neutron-scattering

display_name: inelastic-neutron-scattering


en: This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions." We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles scGD0 method, we calculate spectral functions with nonperturbative effects such as broadening, satellites, and energy-dependent renormalization. We show that the scGD0 spectral functions outperform one-shot G0D0 and cumulant approximations in model Hamiltonians and real materials, eliminating unphysical spectral kinks and correctly predicting the phonon emission continuum. Building on this, we introduce the self-consistent ladder formalism for transport, which captures vertex corrections due to electron-phonon interactions. This approach unifies and improves upon the two state-of-the-art approaches for first-principles phonon-limited transport: the bubble approximation and the Boltzmann transport equation. Moreover, as a charge-conserving approximation, it enables consistent calculations of the optical conductivity and dielectric function. We validate the developed method against numerically exact results for model Hamiltonians and apply it to real materials. Our results show quantitative agreement with the experimental dc conductivities in intrinsic semiconductors Si and ZnO and the SrVO3 metal, as well as excellent agreement with the experimental THz optical and dielectric properties of Si and ZnO. This work unifies first-principles and many-body approaches for studying transport, opening new directions for applying many-body theory to materials with strong electron-phonon interactions.

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles

display_name: first-principles

transport

display_name: transport


en: Chiral graphene nanoribbons offer a versatile playground to control electronic and magnetic prop-erties in a onedimensional graphene nanostructure. In a recent publication, we report on the on-surface synthesis of (4,1,4) chiral graphene nanoribbons (chGNRs) and characterize their structure, edge states and band gaps using scanning probe techniques and DFT simulations, the latter revealing a critical dependence on the environment of the electronic and magnetic properties of (4,1,4)-chGNRs. While gas phase calculations predict an open-shell ground state, the influence of the metallic substrate upon adsorption modifies the electronic properties as predicted by GW calculations. In this theoretical frame, the experimental band gap of surface-supported (4,1,4)-chGNRs can only be reproduced assuming a closed-shell configuration.This record contains data to support the results discussed in our manuscript.

en: Electronic properties of on-surface synthesized (4,1,4) chiral graphene nanoribbons

graphene-nanoribbons

display_name: graphene-nanoribbons

gw-approximation

display_name: gw-approximation

marvelasm

display_name: marvelasm

on-surface-synthesis

display_name: on-surface-synthesis

stm

display_name: stm


en: Niobium diselenide (NbSe2) has garnered significant attention due to the coexistence of superconductivity and charge density waves (CDWs) down to the monolayer limit. However, realistic modeling of CDWs—capturing effects such as layer number, twist angle, and strain—remains challenging due to the high computational cost of first-principles methods. Here, we develop a physically informed workflow for training machine-learning interatomic potentials (MLIPs) based on the E(3)-equivariant Allegro architecture, tailored to capture the subtle structural and dynamical signatures of CDWs in mono- and bilayer NbSe2. We find that while CDW lattice distortions are relatively easy to learn, modeling vibrational properties remains more challenging. It requires targeted dataset design and careful hyperparameter tuning, pushing the boundaries and testing the extensibility of current MLIP frameworks. Our MLIPs enable reliable simulations of commensurate and incommensurate CDW phases, including their sensitivity to dimensionality and stacking, as well as CDW dynamics, phonons, and transition temperatures estimated via the stochastic self-consistent harmonic approximation. This work opens new possibilities for studying and tuning CDWs in NbSe2 and other two-dimensional systems, with implications for electron-phonon coupling, superconductivity, and advanced materials design.

en: Exploring charge density waves in two-dimensional NbSe2 with machine learning

charge-density-waves

display_name: charge-density-waves

machine-learned-interatomic-potentials

display_name: machine-learned-interatomic-potentials


en:
Accelerating the explorations of stationary points on potential energy surfaces building local surrogates spans decades of effort. Done correctly, surrogates reduce required evaluations by an order of magnitude while preserving the accuracy of the underlying theory. We present a unified Bayesian Optimization view of minimization, single point saddle searches, and double ended saddle searches through a unified six-step surrogate loop, differing only in the inner optimization target and acquisition criterion. The framework uses Gaussian process regression with derivative observations, inverse-distance kernels, and active learning. The Optimal Transport GP extensions of farthest point sampling with Earth mover's distance, MAP regularization via variance barrier and oscillation detection, and adaptive trust radius form concrete extensions of the same basic methodology, improving accuracy and efficiency. We also demonstrate random Fourier features decouple hyperparameter training from predictions enabling favorable scaling for high-dimensional systems. Accompanying pedagogical Rust code demonstrates that all applications use the exact same Bayesian optimization loop, bridging the gap between theoretical formulation and practical execution.

This dataset contains the raw data and models for generating the results in the manuscript.

en: Bayesian optimization with Gaussian processes to accelerate stationary point searches

bayesian

display_name: bayesian

gaussian-process-regression

display_name: gaussian-process-regression

minimization

display_name: minimization

saddle-search

display_name: saddle-search


en: Cs2KInI6 is a promising lead-free halide double perovskite with a calculated direct band gap of 1.94 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm3̅m) is dynamically unstable. Using an accelerated machine learning approach, we identify 42 dynamically stable structures and further validate these findings using first-principles calculations on 11 of these. The most stable phase has Cmc21 symmetry with 20 atoms/unit cell. It lies 13 meV/atom above the convex hull but lacks octahedral cation coordination. The most stable perovskite-like structure has P3̅ symmetry with 10 atoms/unit cell and low octahedral connectivity. Structure-property trade-offs are highlighted, with calculated distortions generally widening the band gap, shifting it from direct to indirect, and flattening the band edges. This work showcases the synergy of genetic algorithms, machine-learned potentials, and first principles validation for discovering stable, complex materials. This archive contains all our input, output files, the data and scripts.

en: From symmetry to stability: structural and electronic transformation in Cs₂KInI₆

halide-double-perovskite

display_name: halide-double-perovskite

phonons

display_name: phonons

polymorphs

display_name: polymorphs


en: Solvent reverse osmosis is a pressure-driven, liquid-phase process for separating solvent mixtures, offering a potential low-energy alternative to thermal operations. Graphene oxide (GO) laminates provide tunable nanochannels to probe confined solvent transport, yet solvent–solvent separations remain underexplored due to solvation-induced structural instabilities and the small molecular sizes. Here we construct solvent-stable, supported GO nanochannel membranes that preserves integrity under pressurized solvents, and tune interlayer confinement and surface polarity via controlled chemical reduction. Across 51 solvent systems and 5 distinct nanochannels, we demonstrate that separation is governed by coupled nanoconfinement and solvent affinity, where selective interfacial association can surpass simple size-exclusion expectations. Maximum permselectivity arises from balancing channel size with retained polarity, indicating that channel shrinking alone does not optimize performance. These findings identify channel surface chemistry as a key design factor for polarity-rich solvent systems and provide a framework for rationally tailoring nanochannels for complex solvent separations.

en: Solvent reverse osmosis beyond size exclusion in 2D nanochannel membranes

graphene

display_name: graphene

reverse-osmosis

display_name: reverse-osmosis

solventsolvent-separation

display_name: solventsolvent-separation


en: This electrochemical, X-ray diffraction, and operando X-ray abosorption spectroscopy data characterize and decouple the effects of bulk vs. electrolyte Fe incorporation in crystalline, defective crystalline, and amorphous catalysts derived from the same CoSn(OH)₆ precursor. Electrolyte Fe incorporation equalizes the OER activity across all three structural variants, demonstrating that surface Fe chemistry can dominate initial structural effects on the reconstructed catalyst interface.

en: Characteristic data of activation of crystalline and amorphous OER catalysts with bulk and surface Fe incorporation.

envi

en: Environment

catalyst

display_name: catalyst

cobalt

display_name: cobalt

diffraction

display_name: diffraction

electrocatalysis

display_name: electrocatalysis

iron

display_name: iron

local-structure

display_name: local-structure

operando

display_name: operando

oxygen-evolution

display_name: oxygen-evolution

surface-reconstruction

display_name: surface-reconstruction

x-ray-apbsorption-spectroscopy

display_name: x-ray-apbsorption-spectroscopy


en: The precise atomic-scale structure around Eu2+ activators in the β-Si6-zAlzOzN8-z:Eu2+ commercial green phosphor remains elusive. We use the first-principles ΔSCF excited-state method, embedding of the interatomic force constants for supercells up to 3501 atoms, and Huang-Rhys theory to clarify this issue. Monte Carlo exploration is used to identify representative low-energy structural models spanning different levels of Al/O concentration z.  For the lowest-energy structure at low z, our computed photoluminescence spectrum reproduces the experimental vibronic peaks at 6K with excellent agreement in peak positions and intensities, validating the Eu-N9 coordination model with Al, O, and Eu confined to the same crystallographic plane. Analysis of the low-energy structures reveals that the electron-phonon coupling is weak (S ≈ 2.15) with a robust characteristic phonon signature across different Al/O arrangements, explaining the surprising persistence of resolved phonon replicas with increasing z. We explain the experimentally observed red-shift of emission with increasing z through systematic trends in zero-phonon line energies, modest increases in Huang-Rhys factors, and larger configurational diversity at higher compositions.

en: Micro-environment of the Eu interstitial in the β-Si6-zAlzOzN8-z:Eu2+ green phosphor

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

dft

display_name: dft

electron-phonon

display_name: electron-phonon

phosphors

display_name: phosphors

vibronic

display_name: vibronic


en: We establish a quantitative relation between the altermagnetic spin-splitting and different higher order multipoles of the charge and magnetization density around the magnetic atoms. Magnetic multipoles such as octupoles or triakontadipoles have been suggested as potential ferroic order parameters for d- and g-wave altermagnetism, respectively, based mainly on qualitative symmetry arguments. We use first-principles-based electronic structure calculations to establish a clear quantitative relation between the strength of the altermagnetic spin splitting and the magnitude of certain local multipoles. We vary the magnitude of these multipoles either by applying an appropriate constraint on the charge density or by varying a corresponding structural distortion mode, using two simple perovskite materials, SrCrO₃ and LaVO₃, as model systems. Our analysis indicates that in general the altermagnetic spin splitting is not exclusively determined by the lowest order nonzero magnetic multipole, but results from a superposition of contributions from different multipoles with comparable strength, suggesting the need for a multi-component order parameter to describe altermagnetism. We also discuss different measures to quantify the overall spin-splitting of a material, without relying on features that might be specific to only individual bands.

en: Multipoles as quantitative order parameters for altermagnetic spin splitting

altermagnetism

display_name: altermagnetism

multipoles

display_name: multipoles


en: In the field of orthopedic biomechanics, synthetic bone surrogates are essential for evaluating surgical techniques, implant stability, and fracture risks due to their reproducible geometry and consistent mechanical behavior compared to human cadaveric tissue. Fourth-generation (4th Gen) Sawbones(R) composite models, which utilize a short fiber-filled epoxy (SFFE) cortical shell and a polyurethane foam (PUF) cancellous core, represent the industry standard. However, a significant gap remains in the literature regarding the full anisotropic characterization of these individual constituents, which is critical for high-fidelity numerical simulations. This study presents a comprehensive experimental dataset covering uniaxial tension (ASTM D638), compression (ASTM D695), and fracture toughness (ASTM E399) tests, alongside specialized shear characterization using a modified Single Cube Apparatus (SCA). The dataset includes 93 successful mechanical tests: 56 for the SFFE cortical surrogate and 37 for the PUF cancellous surrogate. The results validate the transverse isotropy of the SFFE and the isotropic behavior of the PUF. These findings provide the required mechanical properties for accurate finite element studies, facilitating the rigorous validation of synthetic bone surrogates as representations of biological human tissue.

en: Dataset for characterization of fracture and elastic properties of commercially available polyurethane foam and short fiber filled epoxy for bone models

anisotropy

display_name: anisotropy

bone-substitutes

display_name: bone-substitutes

characterization

display_name: characterization

experimental

display_name: experimental

fracture-toughness

display_name: fracture-toughness

sawbones

display_name: sawbones


en: We present an efficient first-principles approach for simulating the nonequilibrium electron dynamic in extended systems beyond the linear regime. The method combines Koopmans-compliant functionals, which provide an accurate description of quasiparticle band structures, with the real-time evolution of the electronic density matrix in a Wannier basis within the Hartree plus screened exchange (HSEX) approximation. The locality of the orbital basis enables physically justified approximations that significantly reduce the computational and memory scaling of the method while preserving accuracy. We benchmark the approach in the linear regime against experimental spectra and reference GW-BSE calculations for systems featuring both weakly and strongly bound excitons. Moving to the nonlinear regime, we investigate high-harmonic generation (HHG) in silicon and lithium fluoride. While in silicon the HHG spectrum is largely governed by the quasi-particle band structure, we find that in materials featuring strong excitonic effect such as LiF the harmonic emission is selectively enhanced at excitonic resonances, suggesting that HHG probes correlated electron-hole excitations rather than solely the quasiparticle band structure. The present framework enables fully ab initio simulations of excitonic effects in nonlinear optical spectra at a significantly reduced computational cost compared to real-time many-body approaches, providing an efficient route to the study of ultrafast and strong-field phenomena in solids.

en: Efficient nonequilibrium electron dynamics from first-principles: leveraging Koopmans spectral functionals and Wannier localization

ab-initio

display_name: ab-initio

electron-dynamics

display_name: electron-dynamics

high-harmonic-generation

display_name: high-harmonic-generation

koopmans-functionals

display_name: koopmans-functionals

nonequilibirum

display_name: nonequilibirum

optical-absorption

display_name: optical-absorption

real-time-dynamics

display_name: real-time-dynamics


en: When a superconductor is placed in contact with a normal material, Cooper pairs penetrate the latter and induce superconductivity via the proximity effect. Despite its central role in quantum materials, superconducting devices and topological platforms, a predictive first-principles description of the proximity effect at realistic interfaces has remained computationally prohibitive so far. Here, we fill this gap by developing a Green's-function framework based on real-space dynamical embedding that enables first-principles simulations of superconducting proximity in mesoscopic systems. We show that the proximity effect admits a transparent diagrammatic formulation in terms of normal and anomalous embedding self-energies, which disentangle and quantify the distinct renormalization mechanisms generated by coupling to a superconducting bath. By combining this formalism with recursive schemes, we compute local spectral functions and proximity lengths extending over hundreds of nanometers into the bulk without resorting to thick interface slabs. We deploy the approach on tight-binding models (Qi-Hughes-Zhang and Fu-Kane-Mele), where we analyze mixed-parity superconductivity in topological insulators proximitized by s-wave superconductors, and on first-principles simulations of NbSe2/CrBr3 heterostructures based on density-functional theory and maximally-localized Wannier functions, the latter enabling direct comparison with scanning tunneling spectroscopy experiments. Our work provides a scalable and conceptually unified framework that bridges microscopic electronic structure and mesoscale proximity physics, enabling predictive atomistic simulations of superconducting interfaces.

en: First-principles real-space embedding theory of the superconducting proximity effect

proximity-effect

display_name: proximity-effect

superconductivity

display_name: superconductivity

topological-materials

display_name: topological-materials


en:
Accurately parameterizing the screened Coulomb interaction U is essential for predictive density-functional theory extensions, such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT), which model strongly correlated electron systems. This dataset provides the comprehensive computational records for a systematic study mapping the physical equivalence between the two primary first-principles methods for determining this parameter: linear response theory (LRT) and the constrained random-phase approximation (cRPA). Using a unified framework of maximally localized Wannier functions applied to four prototypical transition-metal systems (CrO2, KCuF3, NiO, and Sr2FeO4), the work compares systematically the two methods for determining the U value.

To support the verification and extension of these physical insights, the repository contains the complete input and output files for the underlying quantum mechanical simulations. This includes cRPA calculations partitioned into distinct target orbital configurations, spanning d-only, d+p, and frontier Wannier subspaces, alongside LRT datasets computed both with and without exchange-correlation effects. The entire execution pipeline is preserved through shell scripts that document the automated workflows.

en: Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters

dftu

display_name: dftu

linear-response

display_name: linear-response

wannier-functions

display_name: wannier-functions


en: Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena. In numerous applications, the interaction between electrons and lattice vibrations, known as electron-phonon coupling, can be of significant importance. In that regard, we extend the EPW package to be able to interpolate the electron-phonon matrix elements combining perturbation theory and maximally localized Wannier functions. This advance allows to use dense momentum grids at a reasonable computational cost when computing electron-phonon-related quantities and physical properties. We validate our implementation considering ferromagnetic iron and nickel where we explore the absence of phonon-driven superconductivity, finding that superconductivity is intrinsically suppressed. Furthermore, we evaluate the carrier resistivity at finite temperatures for both systems, considering the role of magnetism in carrier transport. Our findings indicate that in the case of Fe, the primary contributor to resistivity is electron-phonon scattering. In contrast, for Ni, electron-phonon scattering constitutes less than one-third of the resistivity, underscoring a fundamental difference in the transport properties of the two systems.

en: Electron-phonon coupling in magnetic materials using the local spin density approximation

electron-phonon-coupling

display_name: electron-phonon-coupling

magnetism

display_name: magnetism


en: Biomolecular simulations have a great potential in protein engineering, drug discovery and many other fields. Unfortunately, this method is computationally expensive, so many interesting processes cannot be routinely studied. In order to address this problem we developed Flying Gaussian method [Journal of Chemical Theory and Computation 12, 4644-4650 (2016)]. This method simultaneously simulates multiple replicas of the studied system and disfavor replicas with similar structures by artificial bias potential. The question arises how to calculate an unbiased free energy surface from a biased simulation. This dataset demonstrates together with mathematical arguments supports application of Umbrella Sampling reweighing method, despite the fact that this method is designed for methods with a time-independent bias potential.

en: Free-Energy Surface Prediction by Flying Gaussian Method: Numerical Proof

envi

en: Environment

flying-gaussian-method

display_name: flying-gaussian-method

metadynamics

display_name: metadynamics

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation

sampling

display_name: sampling


technische-gefahren-storfallverordnung

de: Zeigt Lage der Störfallbetriebe und Konsultationsbereiche, in denen raumplanerische Vorhaben koordiniert werden müssen.

de: emission strasse strassenverkehr umweltschutz verkehr gebaude-und-anlagen risiken schadenereignis

buwd-uwe

de:
Zum Leistungsauftrag der Dienststelle Umwelt und Energie gehören die Umweltbeobachtung, Information und Beratung, die Prüfung von umweltrelevanten Vorhaben, der Schutz von Umweltgütern (z.B. Grundwasser), die Kontrolle u.a. von Abfallanlagen und Feuerungen sowie die Förderung von erneuerbaren Energien und Energieeffizienz.

Die Dienststelle umfasst die Abteilungen Gewässer und Boden, Entsorgung und Risiko, Energie, Luft, Lärm & Strahlen sowie die Zentralen Dienste.

en:
The mandate of the Department of Environment and Energy includes environmental monitoring, providing information and advice, reviewing environmentally relevant projects, protecting environmental resources (e.g., groundwater), inspecting waste facilities and combustion plants, among other things, and promoting renewable energy and energy efficiency.

The department comprises the divisions of Water and Soil, Waste Management and Risk, Energy, Air, Noise & Radiation, and Central Services.

fr:
Le mandat de prestations de l'Office de l'environnement et de l'énergie comprend la surveillance de l'environnement, l'information et le conseil, l'examen des projets ayant une incidence sur l'environnement, la protection des ressources environnementales (par exemple les eaux souterraines), le contrôle, entre autres, des installations de traitement des déchets et des installations de combustion, ainsi que la promotion des énergies renouvelables et de l'efficacité énergétique.

L'Office comprend les divisions Eaux et sols, Gestion des déchets et risques, Énergie,  Air, bruit et rayonnements, ainsi que les services centraux.

en: Department of Environment and Energy

de: Dienststelle Umwelt und Energie

political_level: canton

de: Kanton Luzern, Abteilung Geoinformation

de: geocat.ch Permalink

fr: geocat.ch permalien

it: geocat.ch link permanente

en: geocat.ch permalink

spatial: Kanton Luzern

title_for_slug: technische-gefahren-storfallverordnung

de: Produktansicht Geodatenshop

de: Datenshop

value: Kt. LU UWE - geocat harvester


fr: DURETE DU RESEAU D'EAU POTABLE DES SERVICES INDUSTRIELS DE GENEVE Cette couche vous renseigne sur la dureté de l'eau potable distribuée par les Services Industriels de Genève. La dureté de l'eau est l'expression de sa teneur en calcium et en magnésium. Elle varie en fonction des sols qu'elle traverse. La dureté de l'eau s'exprime en degré francais (°F). 1° F équivaut à 10 mg de carbonate de calcium (calcaire) par litre d'eau. Jusqu'à 15°F, l'eau est considérée comme "douce". Elle devient "très dure" au-delà de 30°F.

fr: Dureté du réseau d'eau potable SIG

services-industriels-geneve

fr: SIG est une entreprise suisse au service de plus de 500 000 personnes sur le canton de Genève. Chaque jour, elle leur assure des services essentiels : elle fournit l’eau, le gaz, l’électricité, l’énergie thermique et soutient le développement des quartiers intelligents pour Genève. Elle traite les eaux usées, valorise les déchets et met en œuvre des programmes d’efficience énergétique et environnementale.

fr: Services industriels Genève SIG

fr: Services industriels de Genève

spatial: GE

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

educ

de: Bildung, Kultur und Sport

en: Education, culture and sport

fr: Éducation, culture et sport

it: Istruzione, cultura e sport

ener

de: Energie

en: Energy

fr: Énergie

it: Energia

heal

de: Gesundheit

en: Health

fr: Santé

it: Salute

agri

de: Landwirtschaft, Fischerei, Forstwirtschaft und Nahrungsmittel

en: Agriculture, fisheries, forestry and food

fr: Agriculture, pêche, sylviculture et alimentation

it: Agricoltura, pesca, silvicoltura e prodotti alimentari

regi

de: Regionen und Städte

en: Regions and cities

fr: Régions et villes

it: Regioni e città

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

format: API

format: WFS

format: WMS

fr: Serveur de fichiers Opendata

fr: CSV

format: CSV

media_type: text/csv

fr: GDB

format: ZIP

fr: GML

format: GML


fr: La carte des milieux est une donnée issue du consortium Système d'information du patrimoine vert (SIPV) qui est un partenariat entre: - l'Office cantonal de l'agriculture et de la nature (OCAN), - la Direction de l'information du territoire - Service de géomatique, - les Conservatoire et jardin botaniques (CJB), - le Service des espaces verts (SEVE), - la Direction des systèmes d'information et de communication (DSIC). A ces partenaires s'ajoute également la collaboration de - la Haute école du paysage, d'ingénierie et d'architecture (HEPIA) ainsi que - la Direction de l'information du territoire - Mensuration officielle. La carte des milieux au 1:25'000 couvre l'ensemble du canton de Genève et distingue 14 catégories de milieux naturels différents. Elle s'intègre au lot de diffusion grand public des données milieux naturels qui comprend quatre cartes permettant une prise mise en main des données à différents niveaux (échelle cantonale, régionale, communale et détaillée). Issue d'une procédure de généralisation de la donnée brute, les surfaces décrites sur les cartes n'ont aucune valeur légale.

fr: Carte des milieux 1:25'000

ville-geneve

de: Die Stadt Genf setzt sich in Übereinstimmung mit ihrer Datenpolitik für einen offenen Umgang mit öffentlichen Daten ein, der in allen relevanten Bereichen zur Norm wird ("offene Daten per Default"). Im Rahmen der "Strategie für den freien Zugang zu öffentlichen Daten in der Schweiz" stellt die Stadt Genf ihre Daten öffentlich in offenen Formaten (Open Source) zur Verfügung, die automatisch gelesen werden können, um sie weiterzuverwenden. Die Stadt Genf setzt auf Transparenz und Effizienz der Verwaltung, Bürgerbeteiligung und Innovation.

en: In compliance with its data policy, the City of Geneva is firmly committed to an open approach to its public data, making this the norm in all relevant areas ("open data by default"). As part of the "Strategy for free access to public data in Switzerland", the City of Geneva provides its data publicly in open formats (open source) which can be read automatically with the purpose of being re-used. The City of Geneva favours an approach based on transparency and efficiency of the administration's actions, citizen participation and innovation.

fr: Conformément à sa politique des données, la Ville de Genève s’engage résolument dans une démarche d’ouverture de ses données publiques, faisant de celle-ci la norme partout où c’est pertinent (« open data par défaut »). S’inscrivant dans le cadre de la « Stratégie en matière de libre accès aux données publiques en Suisse », elle met à la disposition du public ses données en privilégiant des formats ouverts (open source) et lisibles de manière automatisée en vue d’une réutilisation. La Ville de Genève privilégie une approche basée sur la transparence et l’efficacité de l’action de l’administration, la participation citoyenne et l’innovation.

it: Conformemente alla sua politica sui dati, la Città di Ginevra si impegna fermamente in un percorso di apertura dei suoi dati pubblici, rendendola la norma ovunque sia pertinente ("open data by default"). Nell'ambito della "Strategia per il libero accesso ai dati pubblici in Svizzera", la Città di Ginevra mette a disposizione del pubblico i propri dati privilegiando formati aperti (open source) che possono essere letti automaticamente per consentire il riutilizzo. La Città di Ginevra promuove un approccio basato sulla trasparenza e sull'efficienza delle azioni amministrative, sulla partecipazione dei cittadini e sull'innovazione.

en: City of Geneva

de: Stadt Genf

fr: Ville de Genève

it: Città di Ginevra

political_level: commune

fr: Jardin Botanique de Genève

fr: geocat.ch permalien

envi

fr: Environnement

fr: SHP

format: SHP

value: Geocat Ville de Genève


fr: La carte des milieux est une donnée issue du consortium Système d'information du patrimoine vert (SIPV) qui est un partenariat entre: - l'Office cantonal de l'agriculture et de la nature (OCAN), - la Direction de l'information du territoire - Service de géomatique, - les Conservatoire et jardin botaniques (CJB), - le Service des espaces verts (SEVE), - la Direction des systèmes d'information et de communication (DSIC). A ces partenaires s'ajoute également la collaboration de - la Haute école du paysage, d'ingénierie et d'architecture (HEPIA) ainsi que - la Direction de l'information du territoire - Mensuration officielle. La carte des milieux au 1:5'000 couvre l'ensemble du canton de Genève et distingue plus de 70 milieux naturels différents. Elle s'intègre au lot de diffusion grand public des données milieux naturels qui comprends quatre cartes permettant une prise mise en main des données à différents niveaux (échelle cantonale, régionale, communale et détaillée). Issue d'une procédure de généralisation de la donnée brute, les surfaces décrites sur les cartes n'ont aucune valeur légale.

fr: Carte des milieux 1:5'000

de: Umwelt


fr: La carte des milieux est une donnée issue du consortium Système d'information du patrimoine vert (SIPV) qui est un partenariat entre: - l'Office cantonal de l'agriculture et de la nature (OCAN), - la Direction de l'information du territoire - Service de géomatique, - les Conservatoire et jardin botaniques (CJB), - le Service des espaces verts (SEVE), - la Direction des systèmes d'information et de communication (DSIC). A ces partenaires s'ajoute également la collaboration de - la Haute école du paysage, d'ingénierie et d'architecture (HEPIA) ainsi que - la Direction de l'information du territoire - Mensuration officielle. La carte des milieux au 1:10'000 couvre l'ensemble du canton de Genève et distingue 32 catégories de milieux naturels différents. Elle s'intègre au lot de diffusion grand public des données milieux naturels qui comprends quatre cartes permettant une prise mise en main des données à différents niveaux (échelle cantonale, régionale, communale et détaillée). Issue d'une procédure de généralisation de la donnée brute, les surfaces décrites sur les cartes n'ont aucune valeur légale.

fr: Carte des milieux 1:10'000

agri

fr: Agriculture, pêche, sylviculture et alimentation


fr: Environ 3'600 récipients à déchets sont disposés à Genève sur le domaine public et dans les parcs en fonction de la fréquentation piétonnière. La logistique de vidange des corbeilles est assurée par le service Voirie - Ville propre et celui des espaces verts.

fr: Ville GE - Corbeilles pour déchets

soci

fr: Population et société

educ

fr: Éducation, culture et sport

ener

fr: Énergie

econ

fr: Économie et finances

fr: Serveur de fichiers Opendata

fr: KML

format: KML


fr: Toujours très dynamique en matière de démocratisation de l'accès à Internet, la Ville de Genève propose au public un réseau de points d'accès Wi-Fi gratuits. Pour se connecter au réseau, il faut se situer dans une zone d'accès Wi-Fi couverte par l'émetteur de la Ville de Genève, puis sélectionner le réseau "ville-geneve". Vous aurez alors la possibilité de vous connecter, si vous possédez un compte, ou d'en obtenir un gratuitement par SMS.

fr: Points d'accès Wi-Fi publics de la Ville de Genève

ville-geneve

fr: Conformément à sa politique des données, la Ville de Genève s’engage résolument dans une démarche d’ouverture de ses données publiques, faisant de celle-ci la norme partout où c’est pertinent (« open data par défaut »). S’inscrivant dans le cadre de la « Stratégie en matière de libre accès aux données publiques en Suisse », elle met à la disposition du public ses données en privilégiant des formats ouverts (open source) et lisibles de manière automatisée en vue d’une réutilisation. La Ville de Genève privilégie une approche basée sur la transparence et l’efficacité de l’action de l’administration, la participation citoyenne et l’innovation.

fr: Ville de Genève

fr: CSV

fr: GDB

fr: GML


fr: Le territoire de la Ville de Genève est divisé en 8 quartiers. Ce découpage, construit sur un assemblage de 16 secteurs GIREC, représente le périmètre de référence pour la communication relative aux prestations de proximité. Ce choix, validé en 2013, résulte d'une approche pragmatique qui se situe à la frontière des besoins des usagers (enjeux de communication), des besoins de l'administration (enjeux organisationnels) et des besoins politiques.

fr: Ville GE - Quartiers de la ville de Genève

fr: geocat.ch permalien

regi

fr: Régions et villes

envi

fr: Environnement

fr: SHP


fr: Quelque 600 distributeurs de sacs, dénommés "caninettes", destinés à la collecte des déjections canines, sont disposés aux points sensibles de la ville.

fr: Ville GE - Caninettes

soci

fr: Population et société

educ

fr: Éducation, culture et sport

ener

fr: Énergie


fr: Atlas par carré de 500 x 500 mètres des arbres pour produire les cartes de l'atlas de distribution des arbres sur le web.

fr: Atlas des arbres par carré de 500x500 mètres

fr: Jardin Botanique de Genève

agri

fr: Agriculture, pêche, sylviculture et alimentation

fr: Serveur de fichiers Opendata


fr: Une terrasse est une installation accessoire à un établissement public. Elle est destinée à la vente de boissons et/ou de mets préparés dans l'établissement principal. Loi sur la restauration, le débit de boissons et l'hébergement (L.2.21) Depuis le 1er janvier 2010, trois types de terrasses existent en Ville de Genève: - à l'année - d'été - d'hiver Le recensement des surfaces des terrasses est représenté par des points. Chaque point est lié à un plan d'implantation de la terrasse et, en principe, à une photographie du lieu de l'installation. La mise à jour est réalisée en fonction des permissions d'occupation délivrées. Le numéro de référence correspondant au dossier de la terrasse autorisée ou en cours de traitement se trouve dans le champ NO_TER numéro de la terrasse.

fr: Ville GE - Terrasses sur domaine public

ville-geneve

fr: Conformément à sa politique des données, la Ville de Genève s’engage résolument dans une démarche d’ouverture de ses données publiques, faisant de celle-ci la norme partout où c’est pertinent (« open data par défaut »). S’inscrivant dans le cadre de la « Stratégie en matière de libre accès aux données publiques en Suisse », elle met à la disposition du public ses données en privilégiant des formats ouverts (open source) et lisibles de manière automatisée en vue d’une réutilisation. La Ville de Genève privilégie une approche basée sur la transparence et l’efficacité de l’action de l’administration, la participation citoyenne et l’innovation.

fr: Ville de Genève

econ

fr: Économie et finances

fr: CSV

fr: GDB

fr: GML

fr: KML


fr: Localisation des emplacements destinés à l'installation ponctuelle de stands à caractère politique, syndical et d'information sur le domaine public de la Ville de Genève.

fr: Ville GE - Emplacements destinés aux stands politiques, syndicaux et d'information

fr: geocat.ch permalien

soci

fr: Population et société

fr: SHP


fr: La carte des milieux est une donnée issue du consortium Système d'information du patrimoine vert (SIPV) qui est un partenariat entre: - l'Office cantonal de l'agriculture et de la nature (OCAN), - la Direction de l'information du territoire - Service de géomatique, - les Conservatoire et jardin botaniques (CJB), - le Service des espaces verts (SEVE), - la Direction des systèmes d'information et de communication (DSIC). A ces partenaires s'ajoute également la collaboration de - la Haute école du paysage, d'ingénierie et d'architecture (HEPIA) ainsi que - la Direction de l'information du territoire - Mensuration officielle. La carte des milieux au 1:100'000 couvre l'ensemble du canton de Genève et distingue 9 catégories de milieux naturels différents. Elle s'intègre au lot de diffusion grand public des données milieux naturels qui comprend quatre cartes permettant une prise mise en main des données à différents niveaux (échelle cantonale, régionale, communale et détaillée). Issue d'une procédure de généralisation de la donnée brute, les surfaces décrites sur les cartes n'ont aucune valeur légale.

fr: Carte des milieux 1:100'000

fr: Jardin Botanique de Genève

envi

fr: Environnement


fr: Localisation des sites regroupant les emplacements destinés à l'installation ponctuelle de stands à caractère politique, syndical et d'information sur le domaine public de la Ville de Genève.

fr: Ville GE - Sites destinés aux stands politiques, syndicaux et d'information

educ

fr: Éducation, culture et sport

fr: Serveur de fichiers Opendata


fr: Bancs dans et à proximité des espaces verts gérés par le service des espaces verts de la Ville de Genève (SEVE)

fr: Ville GE - Bancs dans les parcs publics

ville-geneve

fr: Conformément à sa politique des données, la Ville de Genève s’engage résolument dans une démarche d’ouverture de ses données publiques, faisant de celle-ci la norme partout où c’est pertinent (« open data par défaut »). S’inscrivant dans le cadre de la « Stratégie en matière de libre accès aux données publiques en Suisse », elle met à la disposition du public ses données en privilégiant des formats ouverts (open source) et lisibles de manière automatisée en vue d’une réutilisation. La Ville de Genève privilégie une approche basée sur la transparence et l’efficacité de l’action de l’administration, la participation citoyenne et l’innovation.

fr: Ville de Genève

econ

fr: Économie et finances

fr: CSV


fr: Localisation des WC publics en Ville de Genève comprenant le type d'usager (hommes, femmes ou handicapés), l'accessibilité (de plain-pied, avec marches, avec clé Eurokey, etc) ainsi que la période d'ouverture qui peut être restreinte pour certains.

fr: Ville GE - WC publics

fr: geocat.ch permalien

heal

fr: Santé

fr: GDB

fr: GML

fr: KML


fr: Le plan directeur des gravières est un document qui fixe la politique suivie par le canton en matière d'exploitation des gravières. Il définit, notamment au moyen de cartes, les secteurs où l'extraction de gravier est envisageable. Ce document lie les autorités cantonales et communales mais n'engage pas les propriétaires fonciers et les particuliers. Le plan directeur présente deux types de zones: la zone d'exploitation, qui définit des surfaces pour lesquelles la procédure de demande d'ouverture d'une gravière peut s'engager sans délai. la zone d'attente, qui définit des surfaces pour lesquelles les infrastructures de transport sont actuellement insuffisantes pour permettre une exploitation. Il à été adopté par le Conseil d'Etat en 2010. Concu comme un outil de gestion pour l'exploitation des graviers dans le canton de Genève, le nouveau plan directeur intègre ces nouvelles contraintes liées à l'environnement et à l'aménagement du territoire.

fr: Plan directeur des gravières

canton-geneve

fr: Le canton de Genève s'est engagé dans une démarche d’ouverture des données publiques depuis plusieurs années. Sur ce portail, vous trouvez toutes les données provenant de l'administration cantonale genevoise qui répondent aux principes de l'Open Government Data, ainsi que les géodonnées OpenData du Système d’Information du Territoire à Genève (SITG).

de: Der Kanton Genf verfolgt seit einigen Jahren eine Open Data Strategie. Auf diesem Portal finden Sie Daten aus der kantonalen Verwaltung die die Prinzipien des Open Government Data erfüllen, sowie sämtliche "Open-Geodaten" des Genfer Geoinformationssystems (SITG). ***Die Datensätze finden Sie unter der betreffenden Organisation***

en: The canton of Geneva has been committed to making public data open for a few years now. On this portal, you will find all the data from the Geneva cantonal administration that meet the principles of Open Government Data, as well as geodata from the geographic information system of Geneva (SITG) that fall under the OpenData policy.

it: Il cantone di Ginevra si è impegnato in un processo di apertura dei dati pubblici per diversi anni. Su questo portale, è possibile trovare tutti i dati dell'amministrazione del cantone di Ginevra che soddisfano i principi del Open Government Data, inoltre ai geodati OpenData del Sistema Informativo Territoriale di Ginevra (SITG).

de: Kanton Genf

en: Canton of Geneva

fr: Canton de Genève

it: Cantone di Ginevra

fr: Service de géologie, sols et déchets

regi

fr: Régions et villes

envi

fr: Environnement

fr: SHP

value: GEOCAT canton GE


fr: Plan de l'état des zones d'exploitation des gravières. Le plan d'exploitation des gravières présente trois types de zones: - Les zones en exploitation: gravières dont l'autorisation d'exploiter a été délivrée par le département du territoire. - Les zones remblayées: gravières qui, une fois l'exploitation terminée, font l'objet d'un remblayage de manière à permettre (exceptions mises à part) la réintégration du terrain à son affectation initiale, en particulier agricole. - Les zones remblayées et rendues à l'agriculture

fr: Zones d'exploitation des gravières

econ

fr: Économie et finances

fr: Serveur de fichiers Opendata


fr: Les plans d'extraction sont des plans d'affectation adoptés par le Conseil d'Etat ou en cours de projet. Ces plans définissent les zones de gravières qui sont conforment à la loi fédérale sur l'aménagement du territoire, du 4 juin 1987. Ils permettent d'effectuer une pesée globale de tous les intérêts concernant l'aménagement du territoire, la protection de l'environnement et la protection de la nature et du paysage. Les plans d'extraction font l'objet d'une carte représentant la situation et la limite de ces plans. Chaque plan est numéroté.

fr: Plans d'extraction des gravières

fr: geocat.ch permalien

fr: CSV


fr: Plan de situation et limites des gravières autorisées anciennes et actuelles. Le plan est divisé en trois types de zones: - Les zones d'exploitation acceptées - Les zones refusées - Les zones caduques: gravières dont l'exploitation n'a pas commencé dans un délai de 2 ans après la publication de l'autorisation dans la feuille d'avis officielle.

fr: Zones d'autorisation des gravières

fr: GDB

fr: GML

fr: KML


name: Office cantonal de l'agriculture et de la nature

fr: Cartographie des toitures végétalisées sur l'ensemble du canton de Genève. Classification des toitures en onze classes différentes. Etat des lieux effectué par rapport à l'orthophoto 2009, avec une mise à jour de l'état en 2011. Ce projet a été élaboré en collaboration avec les Conservatoire et jardin botaniques de la ville de Genève.

fr: Toitures végétalisées

canton-geneve

fr: Le canton de Genève s'est engagé dans une démarche d’ouverture des données publiques depuis plusieurs années. Sur ce portail, vous trouvez toutes les données provenant de l'administration cantonale genevoise qui répondent aux principes de l'Open Government Data, ainsi que les géodonnées OpenData du Système d’Information du Territoire à Genève (SITG).

fr: Canton de Genève

agri

fr: Agriculture, pêche, sylviculture et alimentation