AndreaBozzo/ceres-open-data-index huggingface dataset:
Achieving enhanced irradiation-resistant metallic alloys by immobilizing induced defects

Advanced fission and fusion technologies require materials that withstand extreme conditions, relying on irradiation-tolerant structures to suppress defect evolution and mechanical degradation. This study introduces a novel approach to immobilize irradiation-induced defects by tuning local lattice distortion in concentrated solid solution alloys. Results demonstrate that higher distortion levels significantly reduce microstructural changes. The single-phase Ni80Mo20 alloy, with the highest recorded distortion (4.82% atomic size mismatch), exhibits frozen defect motion and negligible irradiation effects. This suggests engineering lattice distortion as a straightforward method for designing irradiation-resistant metallic alloys.

This dataset provides the initial and final atomic structures from molecular dynamics simulations of single vacancy and single interstitial diffusion in Ni, NiFe, NiCoV, and Ni80Mo20 alloys, each exhibiting distinct levels of lattice distortion.

Tags: irradiation-damage, lattice-distortion, metallic-alloys, molecular-dynamics
Data for manuscript on the quantum finite temperature Lanczos method

This dataset contains the data (as well as the code required to generate the data) for the numerical experiments of our manuscript "Quantum Finite Temperature Lanczos Method". 

Abstract:

The computation of thermal properties of quantum many-body systems is a central challenge in our understanding of quantum mechanics. We introduce the Quantum Finite Temperature Lanczos Method (QFTLM), which extends the finite-temperature Lanczos method to quantum computers by combining real-time quantum Krylov methods with efficient preparation of typical states for trace estimation. This approach enables the computation of thermal expectation values while avoiding the exponential scaling inherent to classical exact simulation techniques. Numerical experiments on the transverse-field Ising model show that QFTLM can reproduce thermal observables over a wide temperature range. We further analyze the influence of Krylov dimension, number of trace-estimator states, and Trotter error, and show that suitable regularization is essential for robustness in noisy settings. These results establish QFTLM as a promising framework for finite-temperature quantum simulation.

Tags: finite-temperature, krylov, lanczos, quantum, simulation
Multipoles as quantitative order parameters for altermagnetic spin splitting

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.

Tags: altermagnetism, dft, multipoles
Data availability for "Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry perturbation"

This repository accompanies the manuscript “Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry perturbation” and contains vasprun.xml files of all calculations. The manuscript presents DFT calculations made with VASP of the 2H, 4H and 6H polytypes of Ge and SiGe and discusses their electronic and optical properties. The first part presents transition matrix elements and the radiative lifetimes. The second part presents the dielectric functions and absorptions of the structures from model BSE calculations.

Tags: condensed-matter-physics, dft, h2020, hexagonal-ge, model-bse, optoelectronic-materials, polytypes
Meta-optimization of maximally-localized Wannier functions

Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio materials simulations, including applications in linear-scaling methods, strongly correlated electron systems, quantum transport, electron-phonon interactions, and topological materials. Despite their widespread adoption in a vast software ecosystem, Wannier functions have not yet attained their fullest potential in the presence of entangled bands, as their optimization remains challenging and labor-intensive. Here, we introduce a universal meta-optimization method that leverages workflow abstraction and machine-learning techniques like differential evolution and Bayesian optimization to generate globally optimized Wannier functions without human intervention. We demonstrate this approach through three applications: (i) autonomous interpolation of entangled band structures with millielectronvolt accuracy starting from coarse Brillouin zone grids, (ii) thousand-fold acceleration of fully ab initio Boltzmann transport calculations via the use of minimal coarse Brillouin zone grids, and (iii) ultrafast high-throughput calculations of high-precision Wannier functions for large materials libraries. This work brings calculations that previously required supercomputers within the reach of personal computers.The data generated in this work and reported in the manuscript is attached in the Data.tar.gz with full description in the Readme.md.

Tags: machine-learning, meta-optimization, wannier-functions
Computational dataset for distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies

This record contains the computational data associated with the manuscript “Distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies” by Park and Kim. The dataset includes optimized atomic structures, representative VASP input templates, and curated tabulated data supporting the reported adsorption energies, structural parameters, electronic descriptors, and kinetic benchmarks for Fe-, Co-, Ni-, and Cu-doped MoS2 sulfur vacancies. The data are intended to support reproducibility of the figures and tables in the manuscript and the Supporting Information. Detailed descriptions of the individual files and folders are provided in the accompanying README.txt file.

Tags: 2d-materials, cohp, density-functional-theory, electronic-structure-descriptors, mos2, oxygen-activation, single-atom-catalyst, strain-engineering, sulfur-vacancy, transition-metal-doping
Property-balancing active learning strategy for machine learning interatomic potentials: case study on dislocation mechanics in magnesium

Interatomic potentials remain a critical bottleneck for accurate large-scale atomistic simulations. Machine-learning potentials provide a promising route to overcoming this limitation; however, the construction of property-relevant training datasets remains a major challenge. Here, we propose an active-learning strategy based on property balancing, in which the fraction of atomic environments associated with pre-identified key material properties is dynamically optimized during training. We demonstrate this strategy for pure magnesium, whose macroscopic plastic deformation is governed by several subtle dislocation transformations that place stringent demands on potential accuracy. Using the proposed strategy, we develop a Behler–Parrinello-type neural-network potential that captures these dislocation-mediated mechanisms with a level of accuracy that has been difficult to achieve in previous studies of magnesium. The successful application to magnesium highlights the versatility and effectiveness of property balancing as a general strategy for developing machine-learning potentials for metallic systems with multiple competing property requirements. This approach provides a practical pathway toward predictive mechanistic simulations of structural metals.

Tags: dislocation, magnesium, neural-network-potential
Characteristic data of the CoSn(OH)6 alkaline electrochemical activation processes.

These data characterize the activation processes of CoSn(OH)6-based electrocatalysts for the oxygen evolution reaction in alkaline conditions. Crystalline (CoSn25), crystalline defective (CoSn150) and amorphous (CoSn300) catalysts with identical metal compositions from the same precursor batch were considered. The operando X-ray diffraciton and X-ray abosorption spectroscopy indicate that crystalline and amorphous catalysts take different reconstruction pathways under the reaction conditions. Co L-edge total electron yield data indicate that a metal-ligand charge transfer surface state is formed during electrochemical activation that correlates well with the observed electrochemical activity.

Tags: cosnoh6, electrocatalysis, oer, operando, oxygen-evolution-reaction, synchrotron, x-ray-absorption-spectroscopy, x-ray-diffraction
The transformation mechanisms among cuboctahedra, Ino's decahedra and icosahedra structures of magic-size gold nanoclusters

This dataset contains structural minima, saddle-point structures, and transformation pathways of magic-size gold nanoclusters. Gold nanoclusters exhibit a complex energy landscape characterized by competing structural motifs and narrow energy gaps, which facilitate structural coexistence and rapid interconversion. In this study, we employ a high-accuracy machine-learned potential, trained on 20,000 density functional theory reference points, to investigate the structural transformation pathways of Au55, Au147, Au309, and Au561 nanoclusters. Our analysis encompasses transitions between cuboctahedral, Ino's decahedral, and icosahedral geometries. Saddle point searches reveal that high-symmetry transformations are governed by "jitterbug"-type and slip-dislocation motions. Furthermore, we identify lower-barrier, asymmetric pathways that facilitate the transition into disordered, Jahn–Teller-stabilized distorted icosahedra. Using Minima Hopping sampling, we uncover a variety of low-symmetry minima, including new global minima for Au309 and Au561 that are up to 2.8 eV lower in energy than previously reported structures. In contrast to prior computational results, our predicted transformation pathways are in qualitative agreement with experimental observations, suggesting that these newly identified disordered motifs are central to the structural evolution of gold nanoclusters.

Tags: dft, machine-learning, nanoclusters
Data for the adsorption properties of dimethyl oxalate and ethanol on the MoO3(010) and MoO2(011) surfaces

This dataset provides the computational data supporting the manuscript entitled "Molybdenum Oxidation State Governs Brønsted–Lewis Acid Synergy in Dimethyl Oxalate Transesterification" by Li et al., providing all computational data underlying the reported adsorption behaviors on MoO3(010) and MoO2(011) surfaces. It includes optimized bulk and surface structures, representative CP2K input/output files, and post-processed electron density data, enabling reproducibility of the adsorption energies and electron density difference maps for dimethyl oxalate (DMO) and ethanol. The calculations reveal that DMO adsorbs more strongly on MoO3(010) (−0.9 eV) than on MoO2(011) (−0.7 eV), reflecting more facile Lewis acid activation by the Mo6+-dominated surface. Electron density accumulates between the surface Mo and the carbonyl O atom, while the carbonyl C loses density, indicating polarization of the molecule upon adsorption. Ethanol adsorption shows even more pronounced differences: on MoO3(010), it interacts either with a surface Lewis acidic Mo atom or a Brønsted acidic Mo–OH site, both configurations exhibiting similar adsorption energies of approximately −1.1 eV. Adsorption on the Lewis acid site induces electron accumulation at the Mo–O bond and activation of the hydroxyl H, whereas adsorption on the Brønsted acid site increases the overall electronegativity of ethanol, enhancing its nucleophilicity. In contrast, ethanol binds weakly (−0.1 eV) to MoO2(011) via a hydrogen bond with a surface O atom, with negligible interaction with Mo sites. All data are organized in a comprehensive folder structure covering bulk crystal models, isolated molecules, surface optimizations, and adsorption energy evaluations, with hydroxylated and non-hydroxylated MoO3 surfaces included. Computational settings employ CP2K (GPW) with PBEsol for structural optimizations and BEEF-vdW for energy calculations, along with specified basis sets, k-point sampling, and slab models. The dataset enables verification of all figures and tables in the manuscript and facilitates detailed analysis of Brønsted–Lewis acid synergy in MoOx-catalyzed transesterification.

Tags: adsorption, dimethyl-oxalate, electron-density-difference, moox
Density functional theory study of silicon nanowire surfaces functionalized by grafting organic molecules

Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new functionalities, and enhanced material performance in applications like electronic devices and biosensors. Given the wide range of available functional molecules, systematic large-scale screening is crucial. Therefore, we developed an automated computational workflow using Python scripts in conjunction with the AiiDa framework to explore structural configurations of functional molecules adsorbed onto silicon surfaces. This workflow generates multiple adhesion configurations corresponding to different binding orientations using surface and functional molecule structures as inputs. This dataset contains data related to the structural optimization of molecules with single, double, and triple carbon-carbon bonds attached to the nanowire surface in various adhesion configurations. We describe the chemisorption on SiNWs using the slab models for the Si facets since our reference are samples with diameters of SiNWs around 50 nm, while the quantum confinement effects are important for diameters below 10 nm. For each configuration, structural characterization was conducted by calculating quantities including the bond distance between the two carbons closest to the surface and their respective bond angle relative to the z-axis, the carbon-silicon bond distance and its respective bond angle relative to the z-axis, along with the molecule's rotation angle in the xy plane. The values obtained are summarized in the main folder. The version v1 of dataset contains data related to the Si(111) surface and alkanes, alkenes, and alkynes with lengths from C2 to C10. The version v2 and v3 include also the moieties from C12 to C18. The version v4 extends the dataset with the data related to the Si(110) surface and alkanes, alkenes, and alkynes with lengths from C2 to C18. The version v5 also includes the optimized structures of SiNWs oriented along ⟨112⟩, exposing Si(110) and Si(111) facets, and featuring three different sizes: small (d = 0.7 nm), medium (d = 1.7 nm), and large (d = 2.6 nm). In this version (v6) the relaxation calculations for all the considered moieties are provided. For each system the most stable configuration is identified, and the analysis of the electronic properties is conducted in the listed references.

Tags: aliphatic-molecules, dft, nanowires, silicon, surface-adsorption
Dielectric-dependent hybrid functional from meta-GGA

Semilocal density functionals such as the Perdew-Burke-Ernzerhof (PBE) functional notoriously underestimate experimental band gaps. Hybrid functionals address this “band gap problem” by admixing a fraction of Fock exchange to semilocal exchange. The optimal mixing parameter depends on the specific material and can be identified as the inverse dielectric constant (dielectric-dependent hybrid functional, DDH). Here, we show that dielectric constants obtained using the r²SCAN meta-GGA functional are significantly more accurate than dielectric constants obtained using the semilocal PBE functional. We propose the DD-r²SCANH functional, a dielectric-dependent hybrid functional based on r²SCAN. DD-r²SCANH can outperform the standard PBE-based DDH in terms of band gaps and other electronic structure properties. Particularly impressive improvements are obtained for narrow-gap semiconductors such as Ge and InAs, where PBE wrongly predicts a metallic phase, but r²SCAN opens a band gap.

Here, we provide VASP input files for DD-r²SCANH, and further we provide the crystal structures used for our band gap benchmark in POSCAR format.

Tags: 3d, density-functional-theory, dft, electronic-bands, electronic-structure
Supporting data for "Many-body first principles calculations of carrier mobility with record accuracy using GW perturbation theory"

Abstract [Accepted in Phys. Rev. Lett.]: Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio methods remain limited by the approximate treatment of electron-phonon interactions at the density functional theory level. Here, we demonstrate that incorporating many-body GW corrections to both the electronic band structure and electron-phonon couplings when solving the ab initio Boltzmann transport equation yields a mean absolute relative error of just 11% for electron mobilities across benchmark semiconductors, including Si, GaAs, GaP, diamond, and SiC. The common practice of neglecting GW corrections to the electron–phonon interaction can lead to mobility errors exceeding 50%. The present findings highlight the importance of many-body self-energy effects in carrier transport simulations, and provides fundamental insights into how many-body electron--phonon interactions govern charge transport in crystalline solids.

Tags: aibte, carrier-transport, electronic-structure, gw, gwpt, mobility, quantum-many-body, semiconductors
Lotsendienst Stadt Zug

Standorte des Lotsendienstes im Rahmen der Schulwegsicherheit in der Stadt Zug

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Standorte

Tags: lotsendienst, schulwegsicherheit
Schulhäuser Stadt Zug

Standorte der Schulhäuser im Rahmen der Schulwegsicherheit in der Stadt Zug

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Standort, Name, Kategorie, Bemerkung

Tags: gymnasium, integrationsklasse, kindergarten, musikschule, oberstufe, primarschule, schulwegsicherheit
Stadtmobiliar Stadt Zug

Inventar der mobilen Infrastruktur in der Stadt Zug (Abfallbehälter, Grillstellen, Sitzbank, Tischgruppen, Spielplätze, Wasserzapfstellen, Brunnen, WC-Anlagen)

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Standort, Inventarnummer, Kategorie

Tags: abfall, brunnen, grillstelle, sitzbank, spielplatz, stadtmobiliar, tische, wasserzapfstelle, wc-anlagen
Parkplatzkataster Stadt Zug

Parkplatzkataster der Stadt Zug

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Parkplatz Typ, Bezeichnung, lokale Bewirtschaftungsart, Gültige Parkplatz Nr. Bewirtschaftete Parktage, Bewirtschaftete Parkzeiten, Maximale Parkzeit [h], Parkgebühr pro Stunde [CHF], Parkgebühr pro Tag [CHF], Bezahlung bar, Bezahlung digital, Bezahlung per App

Tags: parkplatz, parkplatzkataster
Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023

Der Datensatz enthält den Bestand der im Kanton Thurgau registrierten Wasserfahrzeuge mit Angaben zu Standort, Schiffsart, besonderer Verwendung sowie zu technischen Merkmalen wie Abmessungen, Segelfläche, Antrieb, Motorisierung, Leistung, Treibstoff und Abgasnorm. Zusätzlich ist ein Stichtag ausgewiesen.Datenquelle: Kantonspolizei Kanton Thurgau

Tags: abgasnorm, antrieb, bestand, motorleistung, schiffsart, standort, treibstoff, verwendung, wasserfahrzeuge
Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte

Die hier veröffentlichten Datensätze für die Messstationen Weinfelden und Konstanz stammen aus dem automatischen Messnetz von Ostluft, das kontinuierlich verschiedene Luftschadstoffe (z.B. NO₂, PM₁₀, O₃) und teilweise meteorologische Parameter (z.B. Temperatur, Luftdruck, Wind) erfasst.
Jeder Datensatz enthält zeitlich aufgelöste Einzelmesswerte im Halbstunden-, Stun-den- oder Tagesintervall, je nach Version. Die Daten geben an: Start- und Endzeit der Messung, die bezeichnende Messstelle, den Messwert, sowie den zugehöri-gen Indikator (z.B. „Luftdruck“, „NO₂“) und eine eindeutige Stations-ID (Messstation-ID).
Die Daten werden direkt aus dem standardisierten Ostluft Messnetz übernommen. Die Qualitätssicherung erfolgt gemäß den Richtlinien der Schweizer Luftreinhaltever-ordnung (LRV). Es handelt sich bei den exportierten Daten um vorläufige Werte, die erst mit der Veröffentlichung des Jahresberichts definitiv bestätigt werden. In der Regel ist die vollständige Datenbereinigung Ende April des Folgejahres abgeschlossen.
Gemäss Ostluft Messkonzept wird die Messstation beim Berufsbildungszentrum in Weinfelden alle zwei Jahre (gerade Jahre; Wechselstandort), die Messstation Konstanz Wallgutstrasse alljährlich betrieben.
Die Daten können außerdem über [ostluft.ch/messwerte/datenabfrage](https://www.ostluft.ch/messwerte/datenabfrage) individuell gefiltert und als CSV-Datei heruntergeladen werden.
Weitere Informationen zu den gemessenen Schadstoffen und Indikatoren finden Sie [hier](https://www.ostluft.ch/grundlagen).
Bei Fragen wenden Sie sich an die Ostluft Datenzentrale: [datenzentrale@ostluft.ch](mailto:datenezentrale@ostluft.ch)

Tags: feinstaub, imissionen, luft, luftdruck, luftfeuchte, luftqualitat, luftschadstoff, ostluft, ozon, stickstoff, temperatur, wind
Gemeinderechnungen 2023

Der Datensatz enthält die Jahresberichte der politischen Gemeinden im Kanton Thurgau, bestehend aus den Kontensalden per 31.12. des entsprechenden Jahres für Erfolgsrechnung, Investitionsrechnung und Bilanz. Die Konten sind auf 4. Stelle verdichtet, die Funktionen auf 3. Stelle.Die Einteilung der Konten basiert auf dem Kontenplan, wie er in der Fachempfehlung 03 des Schweizerischen Rechnungslegungsgremiums für den öffentlichen Sektor (SRS-CSPCP) vorgesehen ist. Der Kontenplan umfasst eine vierstellige Struktur und wird regelmäßig (im Prinzip jährlich) aktualisiert. Die aktuellste Version kann hier eingesehen werden: [Harmonisierter Kontenplan | SRS-CSPCP](https://www.srs-cspcp.ch/de/harmonisierter-kontenplan-n17986).Datenquelle: Finanzverwaltung Kanton Thurgau

Tags: bilanz, erfolgsrechnung, finanzen, gemeinde, gemeindefinanzen, gemeindehaushalt, haushalt, investition, kennzahlen, kontenrahmen, konto