hohenmodell-der-felsoberflache

de: Das nationale Höhenmodell der Felsoberfläche stellt die Felsoberfläche dar, bzw. der Basis der Lockergesteine. Das Modell hat eine Rasterzellengrösse von 10 x 10 m und gibt die Höhe in Metern über dem Meeresspiegel an. Das Höhenmodell der Felsoberfläche (BEM) ist Teil des grösseren Datensatzes swissBEDROCK, der neben dem Mächtigkeitsmodell des Lockergesteins (TMUD) auch Unsicherheitsschätzungen und Änderungen gegenüber früheren Versionen enthält. Der vollständige Datensatz swissBEDROCK kann hier heruntergeladen oder auf viewer.swissgeol.ch zellenweise angezeigt und abgefragt werden. Das Modell besteht aus Daten Dritter und aus Teilen, die vom Bundesamt für Landestopografie modelliert wurden. Eine Datei mit Versionshinweisen enthält detaillierte Angaben zur Herkunft und zu den Eigenschaften der verschiedenen Modellkomponenten. Weitere Informationen zur Methodik und zum Arbeitsablauf finden Sie in der Modellbeschreibung. 3D-Modelle stellen Vereinfachungen der realen Geologie dar. Der Nutzer anerkennt, dass die Autoren alle zumutbaren Aufwände unternommen haben, um die Informationen im geologischen 3D-Modell zu verifizieren. Es gibt keine Garantie, dass die angegebenen Daten an einem bestimmten Punkt im Untergrund korrekt sind. Der Herausgeber ist unter keinen Umständen für jegliche Verluste oder Schäden materieller oder immaterieller Art haftbar, welche aus dem Zugriff auf, die Nutzung oder Nichtnutzung der veröffentlichen Informationen, durch Missbrauch oder technische Störungen entstehen.

fr: Le modèle national d’altitude du toit du rocher représente la surface du socle rocheux, qui correspond également à la base des terrains meubles. Le modèle a une taille de maille de 10 x 10 m et indique l'altitude en mètres au-dessus du niveau de la mer. Le modèle d’altitude du toit du rocher (BEM) fait partie du jeu de données plus vaste swissBEDROCK, qui comprend également le modèle d'épaisseur des terrains meubles (TMUD), des indications sur les d'incertitudes et les changements par rapport aux versions précédentes. Le jeu de données complet swissBEDROCK peut être téléchargé ici ou consulté et interrogé cellule par cellule sur viewer.swissgeol.ch. Le modèle se compose de données fournies par des tiers et de parties modélisées par l'Office fédéral de topographie. Un fichier de notes de version détaillant l'origine et les caractéristiques des différents composants du modèle est fourni. Vous trouverez de plus amples informations sur la méthodologie et le déroulement des travaux dans la description du modèle. Les modèles 3D représentent des simplifications des paramètres géologiques réels. L'utilisateur reconnaît que les auteurs ont fait tous les efforts raisonnables pour vérifier les informations contenues dans le modèle géologique 3D présenté. Il n'y a aucune garantie que les données soient correctes à un point donné du sous-sol. En aucun cas, l'éditeur ne sera responsable des pertes ou dommages de nature matérielle ou immatérielle résultant de l'accès à l'information publiée, de son utilisation ou de sa non-utilisation, d'une mauvaise utilisation ou de défauts techniques.

it: Il modello nazionale di altitudine del tetto del substrato roccioso rappresenta la superficie del substrato, corrispondente alla basei dei depositi sciolti. Il modello ha una risoluzione di 10 × 10 m per cella raster e riporta l’altitudine in metri sul livello del mare. Il modello di altitudine del tetto del substrato roccioso (BEM) fa parte del più ampio dataset swissBEDROCK, che include anche il modello di spessore dei depositi sciolti (TMUD). le stime di incertezza e i confronti con le versioni precedenti. L’intero dataset può essere scaricato qui o visualizzato e interrogato cella per cella su viewer.swissgeol.ch. Il modello integra dati forniti da enti esterni con componenti sviluppati dall’Ufficio federale di topografia. È disponibile un file con le note di rilascio della versione che fornisce dettagli sull’origine e le caratteristiche dei diversi componenti del modello. Ulteriori informazioni sulla metodologia e sul flusso di lavoro sono riportate nella descrizione del modello. I modelli 3D rappresentano semplificazioni dei parametri geologici reali. L'utente riconosce che gli autori hanno applicato tutti gli sforzi ragionevoli per verificare le informazioni contenute nel modello geologico 3D presentato. Non c'è alcuna garanzia che i dati siano corretti in qualsiasi punto del sottosuolo. In nessun caso l'editore sarà responsabile per qualsiasi perdita o danno di natura materiale o immateriale derivante dall'accesso, uso o non uso, abuso o difetti tecnici delle informazioni pubblicate.

en: The national bedrock elevation model represents the bedrock surface, which also corresponds to the base of the unconsolidated deposits. The model has a 10 x 10 m raster cell size and shows the altitude in meters above sea level. The bedrock elevation model (BEM) is part of the larger swissBEDROCK dataset, which also includes the thickness model of unconsolidated deposits (TMUD), uncertainty estimates and changes compared to previous versions. The full swissBEDROCK dataset can be downloaded here or viewed and queried on viewer.swissgeol.ch on a cell basis. The model consists of data provided by third parties and parts that have been modelled by the Federal Office of Topography. A release notes file is provided detailing the origin and characteristics of the various model components. More information on the methodological overview and workflow can be found in the model description. 3D models represent a simplification of the real geological settings. The user acknowledges that the authors have taken every reasonable effort to ensure that information contained in the presented 3D geological model is as accurate as possible. There is no guarantee that the given data related to a definite point in the subsurface is accurate. Under no circumstances will the publisher be liable for any loss or damage of a material or immaterial nature arising from access to, use or non-use of published information, or from misuse or technical breakdown.

de: Höhenmodell der Felsoberfläche

fr: Modèle d’altitude du toit du rocher

it: Modello di altitudine del tetto del substrato roccioso

en: Bedrock elevation model

fr: Le centre de compétence de la Confédération suisse pour les informations géographiques, c'est-à-dire pour la description, la représentation et l’archivage de données à référence spatiale.

de: Das Kompetenzzentrum der Schweizerischen Eidgenossenschaft für Geoinformation, d.h. für die Beschreibung, Darstellung und Archivierung von raumbezogenen Geodaten.

en: The centre of competence for the Swiss Confederation responsible for geographical reference data, for instance the description, representation and archiving of geographic spatial data.

it: Il centro d’eccellenza della Confederazione Elvetica per geoinformazione, cioè per la descrizione, rappresentazione e archiviazione dei dati georeferenziati (geodati).

de: Bundesamt für Landestopografie swisstopo

en: Federal Office of Topography swisstopo

fr: Office fédéral de topographie swisstopo

it: Ufficio federale di topografia swisstopo

de: geocat.ch Permalink

fr: geocat.ch permalien

title_for_slug: hohenmodell-der-felsoberflache

de: Vorschau map.geo.admin.ch

fr: Aperçu map.geo.admin.ch

it: Previsione map.geo.admin.ch

en: Preview map.geo.admin.ch

de: Map (Preview) Vorschau map.geo.admin.ch

fr: Map (Preview) Aperçu map.geo.admin.ch

it: Map (Preview) Previsione map.geo.admin.ch

en: Map (Preview) map.geo.admin.ch

format: SERVICE

de: WMS-BGDI Dienst, Layer "Höhenmodell der Felsoberfläche"

fr: Service WMS-IFDG, couche "Modèle d`altitude du toit du rocher"

it: Servizio WMS-IFDG, strato "Altitudine del substrato roccioso"

en: WMS-FSDI service, layer "Bedrock elevation model"

de: WMTS-BGDI Dienst, Layer "Höhenmodell der Felsoberfläche"

fr: Service WMTS-IFDG, couche , Layer "Modèle d'altitude du toit du rocher"

it: Servizio WMTS-IFDG, strato "Altitudine del substrato roccioso"

en: WMTS-FSDI service, layer "Bedrock elevation model"

de: Produkte- und Bestellinformationen

fr: Informations sur la commande et de produit

it: Informazioni sul prodotto e opzioni di ordinazione

en: Product information and ordering options

de: Download

fr: Téléchargement

it: Download

en: Download

de: swisstopo: Daten der Landesgeologie

fr: swisstopo: Données du Service géologique national

it: swisstopo: Dati del Servizio geologico nazionale

en: swisstopo: Data of the Swiss Geological Survey

de: RESTful API von geo.admin.ch

fr: RESTful API de geo.admin.ch

it: RESTful API da geo.admin.ch

en: RESTful API from geo.admin.ch


machtigkeitsmodell-des-lockergesteins

$oid: OBSOLETE

name: Bundesamt für Landestopografie swisstopo

de: Das nationale Mächtigkeitsmodell des Lockergesteins beschreibt die Mächtigkeit des Lockergesteins in Metern und hat eine Rasterzellengrösse von 10 x 10 m. Dieses Produkt wird aus dem Höhenmodell der Felsoberfläche abgeleitet. Durch Subtraktion des Höhenmodells der Felsoberfläche vom Basis-Geländemodell ergibt die Lockergesteinsmächtigkeit. Das dem Basis-Geländemodell ist eine Kombination aus swissALTI3D, swissBATHY3D und der GLAMOS-Gletscherbasis. Das Mächtigkeitsmodell des Lockergesteins ist Teil des grösseren Datensatzes swissBEDROCK, der auch das Höhenmodell der Felsoberfläche (BEM), Unsicherheitsschätzungen und Änderungen gegenüber früheren Versionen enthält. Der vollständige Datensatz swissBEDROCK kann hier heruntergeladen oder auf viewer.swissgeol.ch zellenweise angezeigt und abgefragt werden. Das Modell besteht aus Daten Dritter und aus Teilen, die vom Bundesamt für Landestopografie modelliert wurden. Eine Datei mit Versionshinweisen enthält detaillierte Angaben zur Herkunft und zu den Eigenschaften der verschiedenen Modellkomponenten. Weitere Informationen zur Methodik und zum Arbeitsablauf finden Sie in der Modellbeschreibung. 3D-Modelle stellen Vereinfachungen der realen Geologie dar. Der Nutzer anerkennt, dass die Autoren alle zumutbaren Aufwände unternommen haben, um die Informationen im geologischen 3D-Modell zu verifizieren. Es gibt keine Garantie, dass die angegebenen Daten an einem bestimmten Punkt im Untergrund korrekt sind. Der Herausgeber ist unter keinen Umständen für jegliche Verluste oder Schäden materieller oder immaterieller Art haftbar, welche aus dem Zugriff auf, die Nutzung oder Nichtnutzung der veröffentlichen Informationen, durch Missbrauch oder technische Störungen entstehen.

fr: Le modèle national d'épaisseur des terrains meubles décrit l'épaisseur des terrains meubles en mètres avec une taille de cellule de 10 x 10 m. Ce produit est dérivé du modèle d’altitude du toit du rocher. La soustraction de la surface du substratum rocheux du modèle de terrain de base fournit l'épaisseur des terrains meubles. Le terrain de base est une combinaison du swissALTI3D, swissBATHY3D et de la surface de base des glaciers GLAMOS. Le modèle d'épaisseur des terrains meubles fait partie du jeu de données plus vaste swissBEDROCK, qui comprend également le modèle d’altitude du toit du rocher (BEM), des indications sur les incertitudes et les changements par rapport aux versions précédentes. L'ensemble complet des données swissBEDROCK peut être téléchargé ici ou consulté et interrogé cellule par cellule sur viewer.swissgeol.ch. Le modèle se compose de données fournies par des tiers et de parties modélisées par l'Office fédéral de topographie. Un fichier de notes de version détaillant l'origine et les caractéristiques des différents composants du modèle est fourni. Vous trouverez de plus amples informations sur la méthodologie et le déroulement des travaux dans la description du modèle. Les modèles 3D représentent des simplifications des paramètres géologiques réels. L'utilisateur reconnaît que les auteurs ont fait tous les efforts raisonnables pour vérifier les informations contenues dans le modèle géologique 3D présenté. Il n'y a aucune garantie que les données soient correctes à un point donné du sous-sol. En aucun cas, l'éditeur ne sera responsable des pertes ou dommages de nature matérielle ou immatérielle résultant de l'accès à l'information publiée, de son utilisation ou de sa non-utilisation, d'une mauvaise utilisation ou de défauts techniques.

it: Il modello nazionale di spessore dei depositi sciolti fornisce la distribuzione dello spessore dei sedimenti in metri, con una risoluzione di 10 × 10 m per cella raster. Questo prodotto deriva dal modello di elevazione del substrato roccioso: la differenza tra la superficie del substrato e il modello del terreno di base permette infatti di calcolare lo spessore dei depositi sciolti. Il terreno di base è ottenuto dall’integrazione di swissALTI3D, swissBATHY3D e del la base dei ghiacciai GLAMOS. Il modello di spessore dei depositi sciolti costituisce una parte del dataset più ampio swissBEDROCK, che comprende anche il modello altitudine del tetto del substrato roccioso (BEM) le stime di incertezza e i confronti con le versioni precedenti. L’intero dataset può essere scaricato qui o visualizzato e interrogato cella per cella su viewer.swissgeol.ch. Il modello integra dati forniti da enti esterni con componenti sviluppati dall’Ufficio federale di topografia. È disponibile un file con le note di rilascio della versione che fornisce dettagli sull’origine e le caratteristiche dei diversi componenti del modello. Ulteriori informazioni sulla metodologia e sul flusso di lavoro sono riportate nella descrizione del modello. I modelli 3D rappresentano semplificazioni dei parametri geologici reali. L'utente riconosce che gli autori hanno applicato tutti gli sforzi ragionevoli per verificare le informazioni contenute nel modello geologico 3D presentato. Non c'è alcuna garanzia che i dati siano corretti in qualsiasi punto del sottosuolo. In nessun caso l'editore sarà responsabile per qualsiasi perdita o danno di natura materiale o immateriale derivante dall'accesso, uso o non uso, abuso o difetti tecnici delle informazioni pubblicate.

en: The national thickness model of unconsolidated deposits describes the thickness of the unconsolidated deposits in meters with a 10 x 10 m raster cell size. This product is derived from the bedrock elevation model. The subtraction of the bedrock surface from the base terrain model provides the thickness of the unconsolidated deposits. The base terrain is a combination of swissALTI3D, swissBATHY3D and the GLAMOS glacier base. The thickness model of unconsolidated deposits is part of the larger swissBEDROCK dataset, which also includes the bedrock elevation model (BEM), uncertainty estimates, and changes compared to previous versions. The full swissBEDROCK dataset can be downloaded here or viewed and queried on viewer.swissgeol.ch on a cell basis. The model consists of data provided by third parties and parts that have been modelled by the Federal Office of Topography. A release notes file is provided detailing the origin and characteristics of the various model components. More information on the methodological overview and workflow can be found in the model description. 3D models represent a simplification of the real geological settings. The user acknowledges that the authors have taken every reasonable effort to ensure that information contained in the presented 3D geological model is as accurate as possible. There is no guarantee that the given data related to a definite point in the subsurface is accurate. Under no circumstances will the publisher be liable for any loss or damage of a material or immaterial nature arising from access to, use or non-use of published information, or from misuse or technical breakdown.

de: Mächtigkeitsmodell des Lockergesteins

fr: Modèle d’épaisseur des terrains meubles

it: Modello di spessore dei depositi sciolti

en: Thickness model of unconsolidated deposits

approval_status: approved

political_level: confederation

state: active

type: organization

it: geocat.ch link permanente

en: geocat.ch permalink

spatial: Schweiz

title_for_slug: machtigkeitsmodell-des-lockergesteins

type: dataset

regi

de: Regionen und Städte

en: Regions and cities

fr: Régions et villes

it: Regioni e città

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

de: WMS-BGDI Dienst, Layer "Mächtigkeit des Lockergesteins"

fr: Service WMS-IFDG, couche "Épaisseur des terrains meubles"

it: Servizio WMS-IFDG, strato "Spessore dei depositi sciolti"

en: WMS-FSDI service, layer "Thickness of unconsolidated deposits"

format: WMS

de: WMTS-BGDI Dienst, Layer "Mächtigkeit des Lockergesteins"

fr: Service WMTS-IFDG, couche , Layer "Épaisseur des terrains meubles"

it: Servizio WMTS-IFDG, strato "Spessore dei depositi sciolti"

en: WMTS-FSDI service, layer "Thickness of unconsolidated deposits"

format: WMTS

format: HTML

media_type: text/html

format: API

value: Swisstopo - Geocat Harvester


guteklassen-offentlicher-verkehr

de: Die Güteklassen zeigen auf, wie gut ein Gebiet mit dem öffentlichen Verkehr erschlossen ist. Die Klasse ist abhängig von dem Transportmittel (Kleinbus, Bus, Tram, S-Bahn, Fernverkehrszug), dem jeweiligen Takt und der Distanz zur Haltestelle. Die Klasse zeigt die beste Erschliessung auf.

de: Güteklassen öffentlicher Verkehr

de: abdeckung tram bus distanz

kanton-basel-stadt

fr: Le canton de Bâle-Ville publie des ensembles de données ouvertes (Open Government Data) provenant des offices et services cantonaux. **Open Data Basel-Stadt** est responsable du soutien aux services administratifs qui publient des données.

en: The Canton of Basel-Stadt publishes open government datasets from cantonal offices and departments. **Open Data Basel-Stadt** is responsible for supporting the administrative units that publish data.

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

it: Il Cantone di Basilea-Città pubblica set di dati aperti (Open Government Data) provenienti dagli uffici e dai servizi cantonali. **Open Data Basel-Stadt** è responsabile del supporto agli uffici amministrativi che pubblicano i dati.

de: Kanton Basel-Stadt

en: Canton of Basel-City

fr: Canton de Bâle-Ville

it: Cantone di Basilea-Città

political_level: canton

de: Amt für Mobilität

title_for_slug: guteklassen-offentlicher-verkehr

key: guid

key: uri

value: BS Kanton Stadt - DCAT Harvester

tran

de: Verkehr

en: Transport

fr: Transports

it: Trasporti

de: Güteklassen öffentlicher Verkehr (csv)

de: csv

format: CSV

media_type: text/csv

de: Güteklassen öffentlicher Verkehr (json)

de: json

format: JSON

media_type: application/json

de: Güteklassen öffentlicher Verkehr (fgb)

de: fgb

format: OCTET

de: Güteklassen öffentlicher Verkehr (geojson)

de: geojson

de: Güteklassen öffentlicher Verkehr (gpx)

de: gpx

format: GPX

de: Güteklassen öffentlicher Verkehr (jsonl)

de: jsonl

de: Güteklassen öffentlicher Verkehr (kml)

de: kml

format: KML

de: Güteklassen öffentlicher Verkehr (ov2)

format: TXT

media_type: text/plain

de: Güteklassen öffentlicher Verkehr (parquet)

de: parquet

format: PARQUET

de: Güteklassen öffentlicher Verkehr (rdfxml)

de: rdfxml

format: RDF XML

media_type: application/rdf+xml

de: Güteklassen öffentlicher Verkehr (jsonld)

de: jsonld

format: JSON-LD

de: Güteklassen öffentlicher Verkehr (turtle)


grosser-rat-gremien

de: Dieser Datensatz zeigt Gremien im Grossen Rat des Kantons Basel-Stadt.Die Daten können auch auf der Webseite des Grossen Rates eingesehen werden:[https://grosserrat.bs.ch](https://grosserrat.bs.ch)

de: Grosser Rat: Gremien

de: grosser-rat gremien parlament legislative

kanton-basel-stadt

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

de: Kanton Basel-Stadt

de: Parlamentsdienst des Grossen Rates

title_for_slug: grosser-rat-gremien

gove

de: Regierung und öffentlicher Sektor

en: Government and public sector

fr: Gouvernement et secteur public

it: Governo e settore pubblico

de: Grosser Rat: Gremien (csv)

de: csv

de: Grosser Rat: Gremien (json)

de: json

de: Grosser Rat: Gremien (jsonl)

de: Grosser Rat: Gremien (parquet)

de: Grosser Rat: Gremien (rdfxml)

de: Grosser Rat: Gremien (jsonld)

de: Grosser Rat: Gremien (turtle)

de: turtle

format: RDF Turtle

media_type: text/turtle

de: Grosser Rat: Gremien (n3)

de: Grosser Rat: Gremien (xls)

de: xls

format: XLS

gremien

display_name: gremien

grosser-rat

display_name: grosser-rat

legislative

display_name: legislative

parlament

display_name: parlament


de: Standorte von Quartierangeboten in der Stadt Bern.

de: Quartierangebote

geoinformation-der-stadt-bern

fr: L’Office du cadastre (Geoinformation Stadt Bern) est l’organisme compétent pour la collecte, l’accès et la diffusion d’informations géographiques dans la ville de Berne.

de: Geoinformation Stadt Bern (ehemals Vermessungsamt) ist die Kompetenzstelle für die Beschaffung, den Zugang und die Verbreitung von Geoinformationen in der Stadt Bern.

en: The Surveying Office (Geoinformation Stadt Bern) is the centre of competence in the City of Bern for the procurement of, access to and dissemination of geographic information.

it: L'ufficio del catasto (Geoinformation Stadt Bern) è il centro di competenza per il reperimento, l'accesso e la diffusione di geoinformazioni nella Città di Berna.

de: Geoinformation Stadt Bern

en: The Land Surveying Office of the City of Bern

fr: L’Office du cadastre de la ville de Berne

it: L'ufficio del catasto nella Città di Berna

political_level: commune

stadt-bern

capacity: public

de: geocat.ch Permalink

fr: geocat.ch permalien

spatial: Stadt Bern

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

de: Link zur Detailseite vom Geoportal der Stadt Bern.

de: Geoportal

de: Link zum Thema im Internet-Stadtplan der Stadt Bern

de: Map (Preview) Stadtplan

fr: Map (Preview)

it: Map (Preview)

en: Map (Preview)

de: Web Map Services WMS

de: Web Feature Services WFS

de: WFS Quartierangebote

format: WFS

value: Geoinformation Stadt Bern - Geocat Harvester


rebbaukataster-wms

de: Der RBK umfasst alle Grundstücke die mit Reben bepflanzt sind oder sich in Erneuerung befinden.

de: Rebbaukataster (WMS)

de: landwirtschaft rebbau

fr: L'Office d'aménagement du territoire et d'information géographique (AREG) du canton de Saint-Gall est responsable de la politique d'aménagement du territoire, de la mensuration officielle et de la mise à disposition d'informations géographiques. En tant que centre de compétence, le département de géoinformation offre des services numériques pour l'infrastructure de géodonnées et propose des géodonnées aux utilisateurs des secteurs public et privé et des particuliers.

de: Das Amt für Raumentwicklung und Geoinformation des Kantons St.Gallen (AREG) ist verantwortlich für die Raumentwicklungspolitik, die amtliche Vermessung und die Bereitstellung von Geoinformationen. Die Abteilung Geoinformation erbringt als Kompetenzzentrum  digitale Leistungen für die gemeinsame Geodateninfrastruktur des Kantons St.Gallen und der St.Galler Gemeinden und stellt Geodaten für Nutzer ausserhalb der Kantonsverwaltung zur Verfügung.

de: Amt für Raumentwicklung und Geoinformation (AREG) Kanton St. Gallen

fr: Office d'aménagement du territoire et d'information géographique du canton de Saint-Gall

spatial: Kanton St.Gallen

title_for_slug: rebbaukataster-wms

de: Rebbaukataster

value: SG-Kt - (AREG) - Geocat Harvester


gefahrenkarte-hochwasser-gefahrengebiet

name: Canton du Valais - Service de la géoinformation (SGI) - CC GEO

de: Geografische Inventar der Gebiete, die hydrologischen Gefahren ausgesetzt sind. Nach Hauptprozess, nur für Seitengewässer und inklusive indikative Gefahr.

fr: Inventaire géographique des zones exposées à des dangers hydrologiques par processus principal concernant uniquement les cours d'eaux latéraux et comprenant le danger indicatif.

de: Synoptische hydrologische Gefahrenkarte (nur Seitengewässer)

fr: Carte synoptique des dangers hydrologiques (uniquement cours d'eau latéraux)

en: natural-risk-zones mapping hazard flood official-geodata hazard-map

de: gebiete-mit-naturbedingten-risiken kartierung gefahren hochwasser geobasisdaten gefahrenkarte

fr: zones-a-risque-naturel cartographie-cartes danger crue geodonnees-de-base carte-des-dangers

it: zone-a-rischio-naturale mappatura pericoli piena geodati-di-base carta-dei-pericoli

canton-du-valais-cc-geo

fr: Le CC GEO est le centre de compétence du système d'information géographique du Canton du Valais ayant pour but de coordonner, centraliser et diffuser les géodonnées relatives au territoire cantonal.

de: Das CC GEO ist das Kompetenzzentrum für das kantonale Geoinformationssystem des Kantons Wallis. Es versorgt Gesellschaft, Wirtschaft und öffentliche Verwaltung mit Geodaten über den Kanton Wallis.

de: Kanton Wallis - CC GEO

fr: Canton du Valais - CC GEO

de: Kanton Wallis - Dienststelle für Geoinformation (DGI) - CC GEO

spatial: Canton du Valais (VS)

title_for_slug: gefahrenkarte-hochwasser-gefahrengebiet

regi

de: Regionen und Städte

envi

de: Umwelt

de: Download von modellkonforme Geodaten

fr: Téléchargement de géodonnées conformes au modèle minimal

fr: geodienste.ch le portail intercantonal

de: Landing Page für opendata

fr: Landing Page pour opendata

fr: Landing Page

de: Portal zum herunterladen von Hauptgeodaten des Kantons Wallis: Mutiformat und WebMercator

fr: Site de téléchargement de géodonnées à l'Etat du Valais: multiformat et WebMercator

fr: OpenData Valais

de: Hochwassergefahren

fr: Dangers hydrologiques cours d'eaux latéraux

value: Valais - Geocat Harvester


verurteilungen-von-minderjahrigen

de:
Anzahl Verurteilungen von minderjährigen Personen nach Gesetzesverstoss im Kanton Zug,  1999 bis 2025.

Da sich Prozesse über mehrere Jahre hinziehen können, ist es möglich, dass sich die Anzahl Verurteilungen pro Jahr nachträglich verändert.

(QUELLE: Bundesamt für Statistik, Jugendstrafurteilsstatistik)

de: Verurteilungen von Minderjährigen

kanton-zug

de:
Hier veröffentlicht das Team von Open Data Zug von der kantonalen Fachstelle für Daten und Statistik schrittweise offene Behördendaten der kantonalen Verwaltung.

Weitere Informationen unter https://zg.ch/opendata

de: Kanton Zug

en: Canton of Zug

fr: Canton de Zoug

it: Cantone di Zugo

de: Fachstelle für Daten und Statistik des Kantons Zug

title_for_slug: verurteilungen-von-minderjahrigen

value: DCAT Harvester Kt. ZG

just

de: Justiz, Rechtssystem und öffentliche Sicherheit

en: Justice, legal system and public safety

fr: Justice, système juridique et sécurité publique

it: Giustizia, sistema giuridico e sicurezza pubblica

gove

de: Regierung und öffentlicher Sektor

fr: Gouvernement et secteur public

kriminalitat

display_name: kriminalitat


de:
Anzahl neu gegründete Unternehmen im Kanton Zug, nach Wirtschaftssektor, Rechtsform und Gemeinden, 2013 bis 2023.

Nur wirtschaftlich aktive Unternehmen, die während mindestens 20 Wochenstunden eine produktive Tätigkeit ausüben, sind enthalten. Die Zahlen unterscheiden sich deshalb von den Neueintragungen im Handelsregister. Zur Landwirtschaft werden in der Neugründungsstatistik des Bundes keine Daten veröffentlicht.

(QUELLE: Bundesamt für Statistik, UDEMO)

de: Firmenneugründungen

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

de: Firmenneugründungen nach Rechtsform

de: Firmenneugründungen nach Gemeinde

unternehmen

display_name: unternehmen


de:
Entwicklung der höheren Berufsbildung: Bildungsabschlüsse, 1999 bis 2025:

- Diplome der höheren Fachschulen
- Eidgenössische Diplome
- Eidgenössischer Fachausweis
- Diplome der nicht auf Bundesebene reglementierten höheren Berufsbildung

Bei Diplomen der höheren Fachschulen und Diplomen der nicht auf Bundesebene reglementierten höheren Berufsbildung gilt das Schulstandortsprinzip, bei Eidgenössischen Diplomen und Eidgenössischen Fachausweisen gilt das Wohnortsprinzip.

Mehr zur Methodik: siehe Landing Page.

(QUELLE: Bundesamt für Statistik, Bildungsabschlüsse (Sekundarstufe II und Höhere Berufsbildung))

educ

de: Bildung, Kultur und Sport

fr: Éducation, culture et sport

fachausweis

display_name: fachausweis

hohere-fachschulen

display_name: hohere-fachschulen


neu-erstellte-wohnungen-nach-gemeinde

de:
Anzahl neu erstellte Wohnungen nach Anzahl Zimmer in den Zuger Gemeinden, 1995 bis 2024.

2012 wurde die Methodik der Erhebung der Bau- und Wohnbaustatistik verändert. Die Zahlen vor und nach dem Bruch der Zeitreihe sind nur bedingt vergleichbar.

(QUELLE: Bundesamt für Statistik, Bau- und Wohnbaustatistik)

title_for_slug: neu-erstellte-wohnungen-nach-gemeinde

soci

de: Bevölkerung und Gesellschaft

fr: Population et société

de: Neu erstellte Wohnungen nach Anzahl Zimmer bis 2011

de: Neu erstellte Wohnungen nach Anzahl Zimmer ab 2012

wohnungsbau

display_name: wohnungsbau


neu-erstellte-wohnungen-nach-gebaudetyp

de:
Anzahl neu erstellte Wohnungen nach Gebäudetyp in den Zuger Gemeinden, 1995 bis 2024.

2012 wurde die Methodik der Erhebung der Bau- und Wohnbaustatistik verändert. Die Zahlen vor und nach dem Bruch der Zeitreihe sind nur bedingt vergleichbar.

(QUELLE: Bundesamt für Statistik, Bau- und Wohnbaustatistik)

de: Neu erstellte Wohnungen nach Gebäudetyp

de: einfamilienhaus mehrfamilienhaus

title_for_slug: neu-erstellte-wohnungen-nach-gebaudetyp

de: Neu erstellte Wohnungen nach Gebäudetyp bis 2011

de: Neu erstellte Wohnungen nach Gebäudetyp ab 2012

einfamilienhaus

display_name: einfamilienhaus

mehrfamilienhaus

display_name: mehrfamilienhaus


bauinvestitionen

de:
Bauinvestitionen in CHF, öffentliche und private Auftraggeber, 1994 bis 2024.

Bauinvestitionen umfassen Neubauten, Umbauten sowie Erweiterungsbauten.

(QUELLE: Bundesamt für Statistik, Bau- und Wohnbaustatistik)

de: Bauinvestitionen

de: infrastruktur bauwesen

kanton-zug

de:
Hier veröffentlicht das Team von Open Data Zug von der kantonalen Fachstelle für Daten und Statistik schrittweise offene Behördendaten der kantonalen Verwaltung.

Weitere Informationen unter https://zg.ch/opendata

de: Kanton Zug

de: Fachstelle für Daten und Statistik des Kantons Zug

title_for_slug: bauinvestitionen

de: Bauinvestitionen privat

de: Bauinvestitionen öffentlich

bauwesen

display_name: bauwesen

infrastruktur

display_name: infrastruktur


bauinvestitionen-nach-typ-des-bauwerks

de:
Bauinvestitionen, öffentliche und private Auftraggeber, in CHF, 1994 bis 2024.

Bauinvestitionen  umfassen Neubauten, Umbauten und Erweiterungsbauten.

(QUELLE: Bundesamt für Statistik, Bau- und Wohnbaustatistik)

de: Bauinvestitionen nach Typ des Bauwerks

title_for_slug: bauinvestitionen-nach-typ-des-bauwerks

de: Bauinvestitonen privat

de: Bauinvestitonen öffentlich


de:
Jährlicher Bestand an Strassenfahrzeugen, 1990 bis 2025, aufgeschlüsselt nach
- Personenwagen
- Personentransportfahrzeuge
- Sachtransportfahrzeuge
- Landwirtschaftsfahrzeuge
- Motorräder
- Anhänger

Ab dem Referenzjahr 2018 (Einführung IVZ-Fahrzeuge) wurde der Kanton gemäss den Angaben auf dem Kontrollschild bestimmt. In den Jahren bis und mit 2017 basierte die Kantonszuordnung dagegen auf der Halteradresse. Die Vergleichbarkeit der Kantonsdaten ab 2018 mit denen der Vorjahre ist daher eingeschränkt.

(QUELLE: Bundesamt für Statistik, Strassenfahrzeugbestand (MFZ))

de: Bestand Strassenfahrzeuge nach Fahrzeuggruppe

de: verkehr mobilitat miv fahrzeuge

tran

de: Verkehr

fr: Transports

de: Fahrzeugbestand

fahrzeuge

display_name: fahrzeuge

miv

display_name: miv

mobilitat

display_name: mobilitat

verkehr

display_name: verkehr


bestand-motorfahrrader

de:
Jährlicher Bestand an Motorfahrrädern (seit 1990) und S-Pedelecs* (seit 2014) im Kanton Zug , 1990 bis 2025.

Während der Datensatz ursprünglich primär klassische Mofas enthielt, werden heute auch E-Roller zu den Motorfahrrädern gezählt.

* S-Pedelec: E-Bike mit Unterstützung bis max. 45 km/h

(QUELLE: Bundesamt für Statistik, Strassenfahrzeugbestand MFZ, Motorfahrraderhebung)

de: Bestand Motorfahrräder

de: verkehr motorfahrrad ebike mobilitat miv fahrzeuge pedelec

title_for_slug: bestand-motorfahrrader

de: Motorfahrräder seit 1990

de: Bestand Motorfahrräder API

ebike

display_name: ebike

motorfahrrad

display_name: motorfahrrad

pedelec

display_name: pedelec


en: X-ray scattering tensor tomography (XSTT) facilitates the investigation of microstructural organization in statistically large sample volumes. Leveraging recent developments of diffractive optics, orders of magnitude faster XSTT has been developed and demonstrated. This new rapid acquisition method unlocks XSTT applications for rapid inspections and time-resolved studies of microstructure over orders of magnitude bigger volumetric field of views.

en: X-ray scattering tensor tomography data for a validation sample

en: The PSI Data Catalog is the central repository directory for scientific metadata generated at the Paul Scherrer Institut (PSI). Powered by SciCat—a community-driven, open-source metadata management framework co-developed by PSI—the catalog provides discoverability and standardized access pathways to petabyte-scale datasets produced across PSI’s large-scale research facilities, including the Swiss Light Source (SLS), the Swiss Spallation Neutron Source (SINQ), and the SwissFEL X-ray free-electron laser.

en: PSI Data Catalog

de: PSI Data Catalog

fr: PSI Data Catalog

it: PSI Data Catalog

political_level: other

de: PSI Open Data Provider

value: DCAT Harvester SciCat

envi

de: Umwelt

fr: Environnement


en: We propose a general method to calculate the average misfit volumes of atoms in any random alloy via DFT calculations. The method is validated with an example of a 6-component equi-composition high entropy alloy. The special quasi-random structures (SQSs) used in our work are reported here.

en: Special quasi-random structures for the 6-component high entropy alloys

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

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

value: DCAT Harvester Materials Cloud

en: Environment

it: Ambiente

high-entropy-alloys

display_name: high-entropy-alloys

misfit-volumes

display_name: misfit-volumes

random-alloys

display_name: random-alloys

special-quasi-random-structures-sqss

display_name: special-quasi-random-structures-sqss


en: This database includes Isotropic lattice thermal conductivities of MgSiO3 post-perovskite under the lowermost mantle conditions. The conductivity was calculated based on the ab initio anharmonic lattice dynamics with solving the linearized phonon Boltzmann transport equation.

en: Lattice thermal conductivity of MgSiO3 post-perovskite under the lowermost mantle conditions from ab initio anharmonic lattice dynamics

density-functional-theory

display_name: density-functional-theory

earths-lower-mantle-mineral

display_name: earths-lower-mantle-mineral

phonon-transport-properties

display_name: phonon-transport-properties


en: 2D semiconductors are considered as a promising alternative to silicon for future electronics. This class of materials possesses different advantages including atomically sharp surfaces and the ability to scale channel thickness down to a single layer. However, they typically exhibit lower charge carrier mobility as well as higher contact resistance compared to 3D semiconductors, which deters the development of high-performance devices at scale. In this work, we searched for high-mobility 2D materials by combining high-throughput screening approach and advanced transport calculations based on the ab initio Boltzmann transport equation. Based on our calculations, we identified several promising candidates channel materials, and in particular monolayer WS₂ which exhibits a phonon-limited hole mobility in excess of 1300 cm²/Vs. Our work suggests that WS₂ can be ideal for channel of high-performance 2D transistors with Ohmic contacts and low defect density. This work has been published in [npj Comput. Mater. 10, 229 (2024)].

en: High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor

ab-initio-boltzmann-transport-equation

display_name: ab-initio-boltzmann-transport-equation

high-throughput-computing

display_name: high-throughput-computing


en: Titania (TiO2) is used extensively in biomedical applications; efforts to boost the biocompatibility of TiO2 include coating it with the titania binding hexamer, RKLPDA. To understand the binding mechanism of this peptide, we employ molecular dynamics simulations enhanced by metadynamics to study three amino acids present in the peptide – arginine (R), lysine (K), and aspartate (D), on four TiO2 variants that have different degrees of surface hydroxyl groups. We find that binding is a function of both sidechain charge and structure, with R binding to all four surfaces, whereas the affinity of K and D is dependent on the distribution of hydroxyl groups. Informed by this, we study the binding of the titania binding hexamer and 12mer (RKLPDAPGMHTW) on two of the four surfaces, and we see strong correlations between the binding free energy and the primary binding residues, in agreement with prior experiments and simulations. We propose that the discrepancies observed in prior work stem from distribution of surface hydroxyl groups that may be difficult to precisely control on the TiO2 interface.

en: Molecular Recognition and Specificity of Biomolecules to Titanium Dioxide from MD Simulations

biomaterials

display_name: biomaterials

metal-oxide

display_name: metal-oxide

surface-hydroxylation

display_name: surface-hydroxylation


en: Recent experiments show that the CoCrFeNiPd high-entropy alloy (HEA) is significantly stronger than CoCrFeNi and with nanoscale composition fluctuations beyond those expected for random alloys. These fluctuations were suggested to be responsible for strengthening. Here, a recent parameter-free theory for initial yield strength in fcc random alloys is shown to predict the strength of CoCrFeNiPd in good agreement with experiments. The strengthening is due mainly to the large misfit volume of Pd in CoCrFeNi, indicating that the effects of the non-random composition fluctuations are secondary. Analyses of strength variations and strengthening-associated length scales help rationalize why dislocation motion is insensitive to such fluctuations. These findings point to the value of theory for understanding the mechanical behavior of HEAs.

en: Origin of high strength in the CoCrFeNiPd high-entropy alloy

epfl

display_name: epfl

palladium

display_name: palladium

solute-strengthening-theory

display_name: solute-strengthening-theory

yield-strength

display_name: yield-strength


en: CO is the simplest product from CO2 electroreduction (CO2R), but the identity and nature of its rate limiting step remains controversial. Here we investigate the activity of both transition metals (TMs) and metal-nitrogen doped carbon catalysts (MNCs), and a present unified mechanistic picture of CO2R for both these classes of catalysts. By consideration of the electronic structure through a Newns-Andersen model, we find that on MNCs, like TMs, electron transfer to CO2 is facile, such that CO2 (g) adsorption is driven by adsorbate dipole-field interactions. Using density functional theory with explicit consideration of the interfacial field, we find CO2 * adsorption to generally be limiting on TMs, while MNCs can be limited by either CO2* adsorption or by the proton-electron transfer reaction to form COOH*. We evaluate these computed mechanisms against pH-dependent experimental activity measurements on CO2R to CO activity for Au, FeNC, and NiNC. We present a unified activity volcano that, in contrast to previous analyses, includes the decisive CO2* and COOH* binding strengths as well as the critical adsorbate dipole-field interactions. This dataset contains all DFT calculations used in this work.

en: Unified mechanistic understanding of CO2 reduction to CO on transition metal and single atom catalysts

catalysis

display_name: catalysis

dipole-field

display_name: dipole-field

electrocataylsis

display_name: electrocataylsis


en: Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a significant challenge, as catalysts are typically discovered through experimental screening. Recent advances in combining quantum chemical computations and machine learning (ML) hold great potential to propel the next leap forward in asymmetric catalysis. Within the context of quantum chemical machine learning (QML, or atomistic ML), the ML representations used to encode the structure of molecules and evaluate their similarity cannot easily capture the subtle energy differences that govern enantioselectivity. Here, we present a general strategy for improving molecular representations within an atomistic machine learning model to predict the enantiomeric excess of asymmetric propargylation organocatalysts solely from the structure of catalytic cycle intermediates. Mean absolute errors as low as 0.25 kcal mol-1 were achieved in predictions of the activation energy. This strategy opens the door for quickly and accurately predicting higher-selectivity catalysts for any reaction from available structural information.

en: Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

enantioselectivity

display_name: enantioselectivity

machine-learning

display_name: machine-learning

marvel

display_name: marvel

organocatalyst

display_name: organocatalyst


en: The decay dynamics of excited carriers in graphene have attracted wide scientific attention, as the gapless Dirac electronic band structure opens up relaxation channels that are not allowed in conventional materials. We report Fermi-level-dependent mid-infrared emission in graphene originating from a previously unobserved decay channel: hot plasmons generated from optically excited carriers. The observed Fermi-level dependence rules out Planckian light emission mechanisms and is consistent with the calculated plasmon emission spectra in photoinverted graphene. Evidence for bright hot plasmon emission is further supported by Fermi-level-dependent and polarization-dependent resonant emission from graphene plasmonic nanoribbon arrays under pulsed laser excitation. Spontaneous plasmon emission is a bright emission process as our calculations for our experimental conditions indicate that the spectral flux of spontaneously generated plasmons is several orders of magnitude higher than blackbody emission at a temperature of several thousand Kelvin. In this work, it is shown that a large enhancement in radiation efficiency of graphene plasmons can be achieved by decorating graphene surface with gold nanodisks, which serve as out-coupling scatterers and promote localized plasmon excitation when they are resonant with the incoming excitation light. These observations set a framework for exploration of ultrafast and ultrabright mid-infrared emission processes and light sources.

en: Mid-infrared radiative emission from bright hot plasmons in graphene

graphene

display_name: graphene

mid-infrared

display_name: mid-infrared

plasmon

display_name: plasmon

tunable-emission

display_name: tunable-emission


en:
Data includes the the ab initio molecular dynamic simulation of Li7P3S11 that was used to measure the performance of the GNNFF. The data is divided into training and testing sets.

Brief descirption of the work: Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from automatically extracted features of the local atomic environment that are translationally-invariant, but rotationally-covariant to the coordinate of the atoms. We demonstrate that GNNFF not only achieves high performance in terms of force prediction accuracy and computational speed on various materials systems, but also accurately predicts the forces of a large MD system after being trained on forces obtained from a smaller system. Finally, we use our framework to perform an MD simulation of Li7P3S11, a superionic conductor, and show that resulting Li diffusion coefficient is within 14% of that obtained directly from AIMD. The high performance exhibited by GNNFF can be easily generalized to study atomistic level dynamics of other material systems.

en: Accurate and scalable multi-element graph neural network force field and molecular dynamics with direct force architecture

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).

density-functional-theory

display_name: density-functional-theory

molecular-dynamics

display_name: molecular-dynamics


en: We present our resonant X-ray diffraction work to study the antiferromagnetic spin canting perpendicular to the hexagonal planes of the archetypal type-I multiferroic YMnO₃. We find the x-ray diffraction spectral shape at the Mn L2,3 edges change as a function of temperature below TN for this material. Using a combination of phenomenological arguments and computations using the DFT-based FDMNES code, we attribute the difference spectra to be a result of interference of scattered amplitudes from the canted magnetic dipole and higher-order magnetoelectric multipoles.

en: Antiferromagnetic spin canting and magnetoelectric multipoles in h-YMnO₃

materialscloud

en: Materials Cloud

envi

en: Environment

dft

display_name: dft

experimental

display_name: experimental

snsf

display_name: snsf


en: Electron–electron interactions play an important role in graphene and related systems and can induce exotic quantum states, especially in a stacked bilayer with a small twist angle. For bilayer graphene where the two layers are twisted by the 'magic angle', flat band and strong many-body effects lead to correlated insulating states and superconductivity. In contrast to monolayer graphene, the band structure of untwisted bilayer graphene can be further tuned by a displacement field, providing an extra degree of freedom to control the flat band that should appear when two bilayers are stacked on top of each other. Here, we report the discovery and characterization of displacement field-tunable electronic phases in twisted double bilayer graphene. We observe insulating states at a half-filled conduction band in an intermediate range of displacement fields. Furthermore, the resistance gap in the correlated insulator increases with respect to the in-plane magnetic fields and we find that the g factor, according to the spin Zeeman effect, is ~2, indicating spin polarization at half-filling. These results establish twisted double bilayer graphene as an easily tunable platform for exploring quantum many-body states.

en: Correlated states in twisted double bilayer graphene

correlated-states

display_name: correlated-states

cscs

display_name: cscs

epfl

display_name: epfl

tdbg

display_name: tdbg

twisted-double-bilayer-graphene

display_name: twisted-double-bilayer-graphene


en: Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e-ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e-ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e-ph interactions in CES, using the framework of Hubbard-corrected density functional theory (DFT+U) and its linear response extension (DFPT+U), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e-ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e-ph interactions, DFPT+U is shown to remove the divergences and properly account for the long-range Fröhlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e-ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.

en: Ab initio electron-phonon interactions in correlated electron systems

afosr

display_name: afosr

dftu

display_name: dftu

doe

display_name: doe

electron-phonon-coupling

display_name: electron-phonon-coupling

epsrc

display_name: epsrc

first-principles-calculations

display_name: first-principles-calculations

jcap

display_name: jcap

kfas

display_name: kfas

lattice-dynamics

display_name: lattice-dynamics

nersc

display_name: nersc

nffa

display_name: nffa

nsf

display_name: nsf

phonons

display_name: phonons

polarons

display_name: polarons

transition-metal-oxides

display_name: transition-metal-oxides

wannier-function-methods

display_name: wannier-function-methods


en:
Reticular chemistry provides materials designers with a practically infinite playground on different length scales. However, the space of all plausible materials for a given application is so large that it cannot be explored using a brute-force approach. One promising approach to guide the design and discovery of materials is machine learning, which typically involves learning a mapping of structures onto properties from data.
To advance the data-driven materials discovery of metal-organic frameworks (MOFs) for gas storage and separation applications we provide a dataset of diverse gas separation properties (CO2, CH4, H2, N2, O2 isotherms); H2S, H2O, Kr, Xe Henry coefficients (computed using grand canonical Monte-Carlo with classical force fields) as well as parasitic energy for carbon capture from natural gas and a coal-fired power plant (computed using a simple process model) for the relaxed structures in the QMOF dataset with their DDEC charges.

en: Gas adsorption and process performance data for MOFs

aiida

display_name: aiida

erc

display_name: erc

marvel

display_name: marvel

mof

display_name: mof

nanoporous

display_name: nanoporous


en: elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron-phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The coarray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

en: The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

ab-initio

display_name: ab-initio

boltzmann-transport

display_name: boltzmann-transport

electron-drag

display_name: electron-drag

electron-phonon-coupling

display_name: electron-phonon-coupling

electron-transport

display_name: electron-transport

intersect

display_name: intersect

phonon-drag

display_name: phonon-drag

phonon-transport

display_name: phonon-transport

thermoelectricity

display_name: thermoelectricity


en: Within the framework of many-body perturbation theory integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is proposed. By avoiding the periodic defect interference through open boundary self-energies, we show that the p-GW can efficiently and accurately describe quasi-particle correlated defect levels in two-dimensional (2D) monolayer MoS₂. By comparing two different defect states originating from sulfur vacancy and adatom to existing theoretical and experimental works, we show that our GW correction to the DFT defect levels is precisely modelled. Based on these findings, we expect that our method can provide genuine trap states for various 2D transition-metal dichalcogenide (TMD) monolayers, thus enabling the study of defect-induced effects on the device characteristics of these materials via realistic simulations.

en: Efficient and accurate defect level modelling in monolayer MoS₂ via GW+DFT with open boundary conditions

dft

display_name: dft

gw

display_name: gw

negf

display_name: negf


en: On-surface synthesis serves as a powerful approach to construct π-conjugated carbon nanostructures that are not accessible by conventional wet chemistry. Nevertheless, this method has been limited by the types and numbers of available on-surface transformations. While the majority of successful cases exploit thermally triggered dehalogenative carbon–carbon coupling and cyclodehydrogenation, rearrangement of appropriate functional moieties has received limited research attention. In a recent work, we describe the unprecedented interchain coupling and thermally induced skeleton rearrangement  of (dihydro)indeno[2,1-b]fluorene (IF) polymers on an Au(111) surface under ultrahigh vacuum conditions, leading to different ladder polymers as well as fully fused graphene nanoribbon segments containing pentagonal and heptagonal rings. Au-coordinated nanoribbons are also observed. All structures are unambiguously characterized by high-resolution scanning probe microscopy. The results provide an avenue to fabricating a wider variety of π-conjugated polymers and carbon nanostructures comprising nonhexagonal rings as well as rarely explored organometallic nanoribbons. This record contains data of the calculations that support our results.

en: On-surface interchain coupling and skeletal rearrangement of indenofluorene polymers

cscs

display_name: cscs

indenofluorene

display_name: indenofluorene

non-contact-atomic-force-microscopy

display_name: non-contact-atomic-force-microscopy

snsf

display_name: snsf

stm

display_name: stm


en: Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity--the former neglects anharmonicity, the latter misses the quantum Bose-Einstein statistics of vibrations--and require atomistic models that are very challenging for first principles methods. Here, we present a protocol to determine from first-principles the thermal conductivity k(T) of glasses above the plateau (i.e., above the temperature-independent region appearing almost without exceptions in the k(T) of all glasses at cryogenic temperatures). The protocol combines the Wigner formulation of thermal transport with convergence-acceleration techniques, and accounts comprehensively for the effects of structural disorder, anharmonicity, and Bose-Einstein statistics. We validate this approach in vitreous silica, showing that models containing less than 200 atoms can already reproduce k(T) in the macroscopic limit. We discuss the effects of anharmonicity and the mechanisms determining the trend of k(T) at high temperature, reproducing experiments at temperatures where radiative effects remain negligible.

en: Thermal conductivity of glasses: first-principles theory and applications

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).

atomic-vibrations

display_name: atomic-vibrations

first-principles

display_name: first-principles

thermal-transport

display_name: thermal-transport

vitreous-silica

display_name: vitreous-silica


en: Electrochemical impedance spectroscopy (EIS) is the widely used technique to monitor the electrical properties of a catalyst under electrocatalytic conditions. Although it is extensively used for research in electrocatalysis, its effectiveness and power have not been fully harnessed to elucidate complex interfacial processes. Herein, we use the frequency dispersion parameter, n, which is extracted from EIS measurements, to describe the dispersion characteristics of capacitance and interfacial properties of Co3O4 under alkaline oxygen evolution reaction (OER) conditions. We first prove the n-value is sensitive to the interfacial electronic changes associated with Co redox processes and surface reconstruction. The n-value decreases by increasing the specific/active surface area of the catalysts. We further modify the interfacial properties by changing different components, i.e., replacing the proton with deuterium, adding ethanol as a new oxidant, and changing the cation in the electrolyte. Intriguingly, the n-value can identify different influences on the interfacial process from proton transfer, the decrease and carbon-poisoning of oxidized Co species, and the interfacial water structure. These findings convey that the frequency dispersion of capacitance is a convenient and useful method to uncover the interfacial properties under electrocatalytic conditions, which helps to advance the understanding of the interface-activity relationship.

en: Uncovering the catalyst/electrolyte interfacial process by frequency dispersion of capacitance

materialscloud

en: Materials Cloud

catalystelectrolyte-interface

display_name: catalystelectrolyte-interface

electrochemical-impedance-spectroscopy

display_name: electrochemical-impedance-spectroscopy

frequency-dispersion-of-capacitance

display_name: frequency-dispersion-of-capacitance

interfacial-capacitance

display_name: interfacial-capacitance

oxygen-evolution-reaction

display_name: oxygen-evolution-reaction


en: Determining ab-initio potential dependent energetics are critical to investigating mechanisms for electrochemical reactions. While methodology for evaluating reaction thermodynamics is established, simulation techniques for the corresponding kinetics is still a major challenge owing to a lack of potential control, finite cell size effects or computational expense. In this work, we develop a model which allows for computing electrochemical activation energies from just a handful of Density Functional Theory (DFT) calculations. The sole input into the model are the atom centered forces obtained from DFT calculations performed on a homogeneous grid composed of varying field-strengths. We show that the activation energies as a function of the potential obtained from our model are consistent for different super-cell sizes and proton concentrations for a range of electrochemical reactions. This record contains output files from all the DFT calculations needed to reproduce the figures in the manuscript.

en: Force-based method to determine the potential dependence in electrochemical barriers

envi

en: Environment

electrochemical-barriers

display_name: electrochemical-barriers

electrochemical-kinetics

display_name: electrochemical-kinetics

proton-electron-transfer-reactions

display_name: proton-electron-transfer-reactions


en: Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals Ti and Al and report the results of an extensive structure prediction study on the ternary titanium-carbon-oxygen (Ti-C-O) and aluminium-carbon-oxygen (Al-C-O) systems. We map out for the first time the full phase stability of Ti-C-O and Al-C-O compounds using first-principles calculations, through simple, effcient and highly parallel random structure searching in conjunction with techniques based on complex network theory. This record contains the crystal structures used to generate our ternary convex hulls for these systems. We provide input files for the CASTEP density-functional theory code, crystallographic '.res' files of the relaxed structures, and CASTEP output files showing atomic positions and forces calculated during relaxation.

en: Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery

carbonate-minerals

display_name: carbonate-minerals

density-functional-theory

display_name: density-functional-theory

structure-prediction

display_name: structure-prediction

ternary-systems

display_name: ternary-systems


en:
Two different heat-transport mechanisms are discussed in solids: in crystals, heat carriers propagate and scatter like particles, as described by Peierls' formulation of Boltzmann transport equation for phonon wavepackets; in glasses, instead, carriers behave wave-like, diffusing via a Zener-like tunneling between quasi-degenerate vibrational eigenstates, as described by the Allen-Feldman equation. Recently, it has been shown that these two conduction mechanisms emerge as limiting cases from a unified transport equation, which describes on an equal footing solids ranging from crystals to glasses; moreover, in materials with intermediate characteristics the two conduction mechanisms coexist, and it is crucial to account for both. Here, we discuss the theoretical foundations of such transport equation as is derived from the Wigner phase-space formulation of quantum mechanics, elucidating how the interplay between disorder, anharmonicity, and the quantum Bose-Einstein statistics of atomic vibrations determines thermal conductivity. This Wigner formulation argues for a preferential phase convention for the dynamical matrix in the reciprocal Bloch representation and related off-diagonal velocity operator's elements; such convention is the only one yielding a conductivity which is invariant with respect to the non-unique choice of the crystal's unit cell and is size-consistent. We rationalize the conditions determining the crossover from particle-like to wave-like heat conduction, showing that phonons below the Ioffe-Regel limit (i.e. with a mean free path shorter than the interatomic spacing) contribute to heat transport due to their wave-like capability to interfere and tunnel. Finally, we show that the present approach overcomes the failures of the Peierls-Boltzmann formulation for materials with ultralow or glass-like thermal conductivity, with case studies of materials for thermal barrier coatings and thermoelectric energy conversion.

Here, we release the crystal structures, interatomic force constants, and computational parameters needed to reproduce the results discussed in the article "Wigner formulation of thermal transport in solids" (arXiv preprint, 2021) by M. Simoncelli, N. Marzari, and F. Mauri.

anharmonicity

display_name: anharmonicity

phonons

display_name: phonons

thermal-conductivity

display_name: thermal-conductivity

wigner-heat-transport-equation

display_name: wigner-heat-transport-equation


en:
The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based super alloys are calculated by using ab initio density functional theory methods. The alloys are in the face centered cubic lattice having 864 atoms and eleven elements: Haynes282 (Ni₄₄₄Cr₂₀₂Co₇₉Al₅₆Ti₂₅Mo₂₅Fe₁₂Mn₃Si₅C₁₂B) and Inconel740 (Ni₃₇₃Cr₂₄₆Co₁₅₃Al₃₃Ti₂₁Nb₆MoFe₆
Mn₃Si₁₇C₅). These multi-component alloys have very complex electronic structure, bonding and partial charge distributions depending on the composition and strength of local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Comparison with more conventional high entropy alloys with equal components are discussed.

en: Ab initio simulation of structure and properties in Ni-based superalloys Haynes282 and Inconel740

effective-charge

display_name: effective-charge


en:
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding calculations based on an orbital space separation of the fragment and environment degrees of freedom. We show its potential by presenting a specific implementation of periodic range-separated DFT coupled to a quantum circuit ansatz, whereby the variational quantum eigensolver and the quantum equation-of-motion approach are used to obtain the low-lying spectrum of the embedded fragment Hamiltonian.
Application of this scheme to study strongly correlated molecular systems and localized electronic states in materials is showcased through the accurate prediction of the optical properties for the neutral oxygen vacancy in magnesium oxide (MgO). Despite some discrepancies in absorption predictions, the method demonstrates competitive performance with state-of-the-art ab initio approaches, particularly evidenced by the accurate prediction of the photoluminescence emission peak.

en: A general framework for active space embedding methods: applications in quantum computing

marvelqs

display_name: marvelqs

qiskit-nature

display_name: qiskit-nature

quantum-embedding

display_name: quantum-embedding

quantum-simulation

display_name: quantum-simulation


en:
Resonant inelastic X-ray scattering (RIXS) can probe localized excitations at selected atoms in materials, including particle-hole transitions from valence to the conduction bands. These transitions are governed by fundamental prop- erties of the corresponding Bloch wave-functions, including orbital and mag- netic degrees of freedom, and quantum geometric properties such as the Berry curvature. In particular, orbital angular momentum (OAM), which is closely linked to the Berry curvature, can exhibit a nontrivial momentum dependence. We demonstrate how information on such OAM textures can be extracted from the circular dichroism in RIXS. Based on accurate modeling with first-principles treatment of the key ingredient – the light-matter interaction – we simulate dichroic RIXS spectra for the prototypical transition metal dichalcogenide MoSe₂ and the two-dimensional topological insulator 1T′-MoS₂ . Guided by an in- tuitive picture for the optical selection rules, we discuss how the momentum- dependent OAM manifests itself in the dichroic RIXS signal if one controls the momentum transfer. Our calculations are performed for typical experimental geometries and parameter regimes, and demonstrate the possibility of observ- ing the predicted circular dichroism in forthcoming experiments. Thus, our work establishes a new avenue to observing Berry curvature and topological states in quantum materials.

The simulated RIXS spectra and the scripts to generate the plots in this work are available in this archive.

en: Probing magnetic orbitals and Berry curvature with circular dichroism in resonant inelastic X-ray scattering

marvel

display_name: marvel

quantum-espresso

display_name: quantum-espresso

two-dimensional

display_name: two-dimensional

wannier-functions

display_name: wannier-functions


en: The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. Despite numerous former studies, a comprehensive understanding of nuclear quantum effects (NQE) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

en: Nuclear quantum effects on the electronic structure of water and ice

electronic-structure

display_name: electronic-structure

molecular-dynamics

display_name: molecular-dynamics

nuclear-quantum-effects

display_name: nuclear-quantum-effects

water

display_name: water


en: The study of magnetism in transition metals is a cornerstone in understanding complex electronic and magnetic interactions in condensed matter systems. Among transition metal elements, body-centered cubic (bcc) chromium stands out because of its spin-density wave (SDW) ground state, posing a long-standing challenge for density functional theory (DFT). Conventional functionals, such as the generalized-gradient approximation (GGA) and the local-density approximation (LDA), fail to predict this experimentally observed incommensurate SDW as the ground state. In this study, we present a comprehensive DFT analysis of bcc Cr employing GGA and a variety of meta-GGA functionals. We evaluated total energies, structural parameters, and magnetic properties across a wide range of SDW wave vectors. Our results show that all meta-GGA functionals overestimate the local magnetic moments and enhance the nodal magnetic frustration, destabilizing the SDW state relative to the commensurate antiferromagnetic (AF) configuration. Tao-Perdew-Staroverov-Scuseria (TPSS) yields results closest to those of the GGA, thus providing the most adequate description of bcc Cr among the meta-GGA functionals. These results emphasize the need for the further development of non-local or hybrid functionals tailored for complex magnetic systems.

en: A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)

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).

chromium

display_name: chromium

dft

display_name: dft

magnetism

display_name: magnetism

spin-density-waves

display_name: spin-density-waves


en: This dataset includes all the atomic coordinates of the optimized computational models from electronic structure calculations reported in the manuscript. In this work, we highlight that single-site noble metal dopants on the Cu surface can influence C–O bond dissociation in a key selectivity-determining intermediate (e.g., oxygen-bound *CH₂CHO), which in turn direct the post-C–C coupling pathways to ethylene versus ethanol. Combining theoretical and experimental analyses, we demonstrate that the favorability of C–O bond scission is controlled by the oxygen affinity of the metal dopant on the Cu catalyst. We find that the selectivity ratio of ethylene-to-ethanol displays a volcano relationship with respect to the oxygen binding strength on the doped surfaces.

en: Directing CO₂ electroreduction pathways for selective C₂ product formation using single-site doped Cu catalysts

materialscloud

en: Materials Cloud

selectivity

display_name: selectivity

single-site-doped-catalysts

display_name: single-site-doped-catalysts


en:
The development of novel double-hybrid density functionals offers new levels of accuracy, and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact exchange and correlated wave function methods such as MP2 and direct RPA are usually required to build such functionals. Their high computational cost is a concern, and their application to large and periodic systems is therefore limited. In this work, low-scaling methods for HFX, SOS-MP2 and direct RPA energy gradients are developed and implemented in the CP2K software package. The use of the resolution-of-the-identity approximation with a short range metric and atom-centered basis functions lead to sparsity, allowing for sparse tensor contractions to take place. These operations are efficiently performed with the newly developed DBT and DBM libraries, which scale to hundreds of GPU nodes. The resulting methods, RI-HFX, SOS-MP2 and dRPA, were benchmarked on large supercomputers. They exhibit favorable sub-cubic scaling with system size, good strong scaling performance, and GPU acceleration up to a factor of 3. These developments will allow for double-hybrid level calculations of large and periodic condensed phase systems to take place on a more regular basis.

This record contains all CP2K input and output files used for the paper.

en: Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation.

envi

en: Environment

correlated-wave-function

display_name: correlated-wave-function

gpu

display_name: gpu

hartree-fock

display_name: hartree-fock

hpc

display_name: hpc

low-scaling

display_name: low-scaling

nuclear-gradients

display_name: nuclear-gradients

rpa

display_name: rpa

sparse-tensors

display_name: sparse-tensors


en:
Seven imidazolium-based ionic liquids (ILs) with different anions and cations were investigated as catholytes for the CO₂ electrocatalytic reduction to CO over silver. A significant activity and stability, but different selectivities for CO₂ reduction or the side H₂ evolution were observed. Density functional theory results show that the role of the IL anions is to tune the ratio between the CO₂ captured and electrochemically converted. Acetate anions (being strong Lewis bases) are more prone to CO₂ capture, enhancing H₂ evolution, while fluorinated anions (being weaker Lewis bases) favour the CO₂ electroreduction. Differently from the hydrolytically unstable 1-butyl-3-methylimidazolium tetrafluoroborate, 1-Butyl-3-Methylimidazolium Triflate was the most promising IL showing the highest Faradaic efficiency to CO (>95%), up to 8h of stable operation at high current rates (-20mA & -60 mA).
These results open the way for a strategic selection of the most suitable IL for the CO₂ electroreduction and its future process scale-up.

en: Understanding imidazolium-based ionic liquids role in the CO₂ electroreduction reaction: experimental and theoretical study

experimental

display_name: experimental

free-energy

display_name: free-energy

quantum-espresso

display_name: quantum-espresso


en: Photocatalytic conversion of CO₂ into fuel feed stocks is a promising method for sustainable fuel production. A highly attractive class of materials, inorganic-core@metal–organic-framework heterogeneous catalysts, boasts a significant increase in catalytic performance when compared to the individual materials. However, due to the ever-expanding chemical space of inorganic-core catalysts and metal–organic frameworks (MOFs), identification of these optimal heterojunctions is difficult without appropriate computational screening. In this work, a novel high-throughput screening method of nano-hybrid photocatalysts is presented by screening 65'784 inorganic-core materials and 20'375 MOF-shells for their ability to reduce CO₂ based on their synthesizability, aqueous stability, visible light absorption, and electronic structure; the passing materials were then paired based on their electronic structure to create novel heterojunctions. The results showed 58 suitable inorganic-core materials and 204 suitable MOFs ranging from never-beforesynthesized catalysts to catalysts that have been overlooked for their photocatalytic ability. These materials lay a new foundation of photocatalysts that have passed theoretical requirements and can significantly increase the rate of catalyst discovery.

en: High-throughput screening of nano-hybrid metal–organic-frameworks for photocatalytic CO₂ reduction

coreshell

display_name: coreshell

metal-organic-frameworks

display_name: metal-organic-frameworks

photocatalyst

display_name: photocatalyst


en: Thermal annealing experiments evidence opposite effect on the degradation kinetics of Cu/W nano-multilayers from compressive to tensile in-plane strain.  Besides higher activation energy, nano-multilayers with tensile strains degrade to nanocomposites faster than those with compressive strains. By assuming a vacancy-driven diffusion mechanism of degradation, we applied ab initio calculations to quantify different contributions to the corresponding diffusion coefficients in relation to in-plane strain. The average vacancy formation energy increases as the strain changes from compressive to tensile, which explains the higher experimental activation energy. The bulk in-plane and out-of-plane vacancy migration energies and corresponding diffusion prefactors highlight that enhanced transformation rate under tension can be explained by the segregation of non-equilibrium W vacancies to Cu/W interfaces. Our thermodynamic evaluation of grain boundary wetting and grooving by hybrid molecular dynamics/Monte Carlo method further supports this point, as both stress states enhance W grain separation to the same level.

en: Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers

ab-initio-calculations

display_name: ab-initio-calculations

cuw

display_name: cuw

degradation-kinetics

display_name: degradation-kinetics

in-plane-strain

display_name: in-plane-strain

nano-multilayers

display_name: nano-multilayers

vacancy-driven-diffusion

display_name: vacancy-driven-diffusion


en: Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with non-trivial linear band crossing close to the Fermi level. The existence of such crossings requires the breaking of either time-reversal or inversion symmetry and is responsible for the exotic physical properties. In this work we identify the full-Heusler compound InMnTi₂, as a promising, easy to synthesize, T- and I-breaking Weyl semimetal. This material exhibits several features that are comparatively more intriguing with respect to other known Weyl semimetals: the distance between two neighboring nodes is large enough to observe a wide range of linear dispersions in the bands, and only one kind of such node's pairs is present in the Brillouin zone. We also show the presence of Fermi arcs stable across a wide range of chemical potentials. Finally, the lack of contributions from trivial points to the low-energy properties makes the materials a promising candidate for practical devices.

en: Prediction of a novel type-I antiferromagnetic Weyl semimetal

surface-properties

display_name: surface-properties

topological-materials

display_name: topological-materials

weyl-semimetal

display_name: weyl-semimetal


en: The dataset provides records of tensile properties of nuclear structural materials. The focus is on studying the influence of specimen dimensions and geometry on mechanical properties such as yield strength, ultimate tensile strength, uniform elongation, and total elongation. The dataset was created through an extensive literature review of scientific articles and databases. The search inclusion criteria targeted peer-reviewed studies on tensile testing of sub-sized specimens, providing quantitative data on tensile properties relative to specimen size. The extracted data points from the literature review were organized into a tabular format database containing 1,070 tensile testing records with 54 parameters, including material type and composition, manufacturing information, irradiation conditions, specimen size and dimensions, and tensile properties. Materials science experts conducted systematic checks to validate the collected data, ensuring accuracy in the material type, manufacturing processes and treatment methods, and testing conditions, as well as verifying the chemical composition and other pertinent information. Our team performed statistical analyses to identify and address data outliers, ensuring the reliability of the dataset.

en: Dataset of tensile properties for sub-sized specimens of nuclear structural materials

nuclear-structural-materials

display_name: nuclear-structural-materials

specimen-size-effect

display_name: specimen-size-effect

sub-sized-specimens

display_name: sub-sized-specimens

tensile-properties

display_name: tensile-properties


en: This dataset contains experimental and theoretical results from the study of heat transport in suspended single-crystal diamond cantilevers with sub-micrometer widths. "Imaging heat transport in suspended diamond nanostructures with integrated spindefect thermometers", Physical Review Letters, 2026Temperature profiles are measured using embedded nitrogen-vacancy (NV) spin defects acting as in-situ thermometers, enabling spatially resolved thermal mapping under laser heating. The data include measured temperature gradients, extracted effective thermal conductivities as a function of cantilever width, and first-principles simulations based on the linearized phonon Boltzmann transport equation and viscous heat equations. The combined experimental and computational results demonstrate non-diffusive, sub-ballistic heat transport arising from the interplay of intrinsic phonon scattering and boundary effects.

en: Imaging heat transport in suspended diamond nanostructures with integrated spin defect thermometers

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).

diamond-nanostructures

display_name: diamond-nanostructures

heat-transport

display_name: heat-transport

nanoscale-thermometry

display_name: nanoscale-thermometry

nitrogen-vacancy-centers

display_name: nitrogen-vacancy-centers

non-diffusive-thermal-conduction

display_name: non-diffusive-thermal-conduction

phonon-boltzmann-transport-equation

display_name: phonon-boltzmann-transport-equation

viscous-heat-equations

display_name: viscous-heat-equations


en: Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural network interatomic potential for MgO, we prove that water adsorption induces surface hydroxylation, shifting facets from {100} to {110} to {111} and switching the average surface stress from positive to negative. Predicted lattice strains versus nanoparticle size agree well with experiments, clarifying experimental correlations. The new framework informs broad applications in catalysis, sensors, batteries, and biomedicine.

en: Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles

materialscloud

en: Materials Cloud

nanoparticles

display_name: nanoparticles

surface-reconstruction

display_name: surface-reconstruction

surface-stress

display_name: surface-stress

xrd

display_name: xrd


en: We present a comprehensive first-principles study of the magnetoresistance in ZrSiX (X = S, Se, Te) topological nodal-line semimetals. Our study demonstrates that all primary features of the experimentally measured magnetoresistance in these materials are captured by our calculations, including the unusual butterfly-shaped anisotropic magnetoresistance. This anisotropic magnetoresistance can be accurately reproduced using the semiclassical Boltzmann transport theory without introducing any information on the topological nature of bands or the concepts of topological phase transition. Considering the complex structure of the Fermi surface in these topological materials, we develop a theoretical description explaining the features observed in magnetoresistance measurements. Additionally, the atypical Hall resistance can be interpreted by the same semiclassical approach. Our findings establish magnetotransport as a powerful tool for analyzing the geometry of the Fermi surface, complementing angle-resolved photoemission spectroscopy and quantum oscillation measurements. This approach is demonstrated to be particularly useful for determining the role of non-trivial topology in transport properties.

en: Magnetoresistance in ZrSiX (X = S, Se, Te) nodal-line semimetals

envi

en: Environment

boltzmann-theory

display_name: boltzmann-theory

density-functional-calculations

display_name: density-functional-calculations

fermi-surface

display_name: fermi-surface

first-principles-calculations

display_name: first-principles-calculations

hall-effect

display_name: hall-effect

magnetoresistance

display_name: magnetoresistance

node-line-semimetals

display_name: node-line-semimetals

topological-materials

display_name: topological-materials


en: The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear kinetic operator is decoupled from the many-body electronic Hamiltonian and the dynamics of the nuclei is reintroduced afterwards. This two-step procedure introduced by Born and Oppenheimer (BO) is approximate. Energies beyond the electronic and vibrational (or phononic) main contributions might be relevant when small energy differences are important, such as when predicting stable polymorphs or describing magnetic energy landscape. We clarify the different flavors of BO decoupling and give an exact formulation for the total energy in the basis of BO electronic wavefunctions. Then, we list contributions, beyond the main ones, that appear in a perturbative expansion in powers of M0-1/4, where M0 is a typical nuclear mass, up to sixth order. Some of these might be grouped and denoted the electron-phonon contribution to total energy,  Eelph, that first appears at fourth order. The electronic inertial mass contributes at sixth order. We clarify that the sum of the Allen-Heine-Cardona zero-point renormalization of eigenvalues over occupied states is not the electron-phonon contribution to the total energy but a part of the phononic contribution. The computation of the lowest-order Eelph is implemented and shown to be small but non-negligible (3.8 meV per atom) in the case of diamond and its hexagonal polymorph. We also estimate the electronic inertial mass contribution and confirm the size-consistency of all computed terms.

en: In search of the electron-phonon contribution to total energy

ab-initio

display_name: ab-initio

diamond

display_name: diamond

electron-phonon-coupling

display_name: electron-phonon-coupling

total-energy

display_name: total-energy


en: Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design often relies on 1D models with phase-averaged, temperature-independent properties, which can mispredict peak temperatures and thermal damage margins. Here we develop a multiscale, data-driven framework that provides phase- and grain-size–resolved thermophysical inputs for stoichiometric LCO. We train an Allegro neural network potential with near-ab initio accuracy, enabling Green–Kubo calculations of thermal conductivity for crystalline and amorphous phases. The low, weakly density-dependent conductivity of amorphous LCO motivates its use as an effective intergranular phase in a thin-interface model that reproduces observed grain-size–dependent thermal transport. Combined with measured wavelength-resolved optical properties in 1D multiphysics simulations, we show amorphous LCO absorbs more strongly and reaches higher peak temperatures than crystalline LCO; thus crystalline, constant-property models systematically overestimate safe operating windows.

en: Critical role of phase-dependent properties in modeling photothermal sintering of LiCoO2 cathodes

heat-transfer

display_name: heat-transfer

molecular-dynamics

display_name: molecular-dynamics

neural-network-potential

display_name: neural-network-potential

photonic-sintering

display_name: photonic-sintering

thermal-conductivity

display_name: thermal-conductivity


en: Strain soliton networks strongly influence the structural and electronic properties of heterodeformed bilayer systems, yet their design remains challenging due to the high dimensionality of heterodeformation space and the absence of a direct map between deformation and network geometry. In this work, we introduce a geometric framework that establishes a one-to-one mapping between heterodeformations and the geometry of the strain soliton network expressed as line vector-Burgers vector pairs. The admissible networks are constrained by topology dictated by the generalized stacking fault energy landscape. We show that the moiré Bravais lattice, corresponding to a uniform heterodeformation, alone is insufficient to characterize the interface: distinct heterodeformations can share identical moiré Bravais lattices while producing different soliton networks, reflecting an inherent many-to-one mapping when only translational symmetry is considered. In contrast, the soliton network encodes the full multilattice geometry of the interface, including topology and connectivity, which are not captured by the moiré Bravais lattice alone. The proposed framework enables the direct construction of heterodeformations from target networks, providing a systematic route for inverse design of moiré interfaces beyond conventional twist-based approaches.

en: Inverse design of heterodeformations for strain soliton networks in bilayer 2D materials

heterodeformations

display_name: heterodeformations

inverse-design

display_name: inverse-design

strain-soliton-networks

display_name: strain-soliton-networks


en: The FAIR principles have transformed how computational materials data and workflows are shared, yet existing repositories can only serve pre-computed entries — their coverage is perpetually incomplete and cannot adapt to new questions on demand. We built OptiMat Alloys, a large-language-model-powered conversational agent for multi-principal element alloy exploration, on three pillars: a living database that stores every calculation with provenance, low-barrier accessibility through a web interface that requires zero programming expertise, and built-in uncertainty quantification via cross-potential and cross-configuration validation. By coupling foundational machine-learning interatomic potentials that span nearly the entire periodic table with natural-language interaction, the agent enables targeted, on-demand computation guided by the user's own domain knowledge — extending FAIR from pre-computed repositories to on-demand knowledge generation, and making computational alloy screening accessible to any materials scientist.

en: OptiMat Alloys: a FAIR, living database of multi-principal element alloys enabled by a conversational agent

fair-principle

display_name: fair-principle

llm-agent

display_name: llm-agent

materials-informatics

display_name: materials-informatics

multi-principal-element-alloys

display_name: multi-principal-element-alloys

universal-machine-learning-potentials

display_name: universal-machine-learning-potentials


en: 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.

en: Meta-optimization of maximally-localized Wannier functions

machine-learning

display_name: machine-learning

meta-optimization

display_name: meta-optimization

wannier-functions

display_name: wannier-functions