de: Dieser Datensatz zeigt die monatliche Entwicklung der Anzahl Gebäude im Kanton Basel-Stadt, die als primäres Heizsystem (Variante: Hauptheizsystem) eine Wärmepumpe nutzen. Die Daten basieren auf dem kantonalen Gebäude- und Wohnungsregister (GWR) und umfassen ausschliesslich fertiggestellte Gebäude. Gezählt wird nicht die Anzahl der installierten Wärmepumpenanlagen, sondern die Anzahl der damit beheizten Gebäude. Genauso wie eine Wärmepumpe mehrere Gebäude beheizen kann, kann ein Gebäude von mehreren Anlagen versorgt werden. Entsprechend weichen die Zahlen von jenen des Amtes für Umwelt und Energie Basel-Stadt (AUE) ab. Diese sind unter [https://www.bs.ch/wsu/aue/umweltdaten#heizungen](https://www.bs.ch/wsu/aue/umweltdaten#heizungen) abrufbar und zeigen die Anzahl Anlagen. Sprünge oder unerwartete Veränderungen in der Zeitreihe können zwei Ursachen haben: Einerseits werden laufend Nacherfassungen vorgenommen, andererseits können technische Anpassungen bei der Datenverearbeitung zu Verschiebungen führen. Datensprünge sind daher nicht zwingend als reale Veränderungen wie beispielweise den Heizungsersatz zurückfzuführen.

de: gebaude heizung

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.

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

de: Anzahl durch Wärmepumpen beheizte Gebäude (csv)

de: Anzahl durch Wärmepumpen beheizte Gebäude (json)

de: Anzahl durch Wärmepumpen beheizte Gebäude (jsonl)

de: jsonl

de: Anzahl durch Wärmepumpen beheizte Gebäude (parquet)

de: parquet

de: Anzahl durch Wärmepumpen beheizte Gebäude (rdfxml)

de: rdfxml

de: Anzahl durch Wärmepumpen beheizte Gebäude (jsonld)

de: jsonld

de: Anzahl durch Wärmepumpen beheizte Gebäude (turtle)

de: turtle

de: Anzahl durch Wärmepumpen beheizte Gebäude (n3)

de: Anzahl durch Wärmepumpen beheizte Gebäude (xls)

gebaude

display_name: gebaude

heizung

display_name: heizung


freizeit

$oid: OBSOLETE

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

de: OGC Web Map Service (WMS) zum Thema Freizeit mit den Layern: - FV_Uebersicht Homologation_Langlaufpisten - FV_Uebersicht Homologation_Winterwanderwege - FV_Uebersicht Homologation_Velowege - FV_Uebersicht Homologation_Mountainbike - FV_Uebersicht Homologation_Wanderwege - FV_Uebersicht Homologation Winter - FV_Uebersicht Homologation Sommer - FV_Winterwanderwege - FV_Langlaufpisten - FV_Wanderwege - FV_Velowege - FV_Mountainbike - FV_Bauwerk

fr: OGC Web Map Service (WMS) sur la thématique Loisirs contenant les couches: - ML_Plans homologues_Ski_fond - ML_Plans homologues_Rando_hiver - ML_Plans homologues_Velo - ML_Plans homologues_VTT - ML_Plans homologues_rando - ML_Plans_homologues_hiver - ML_Plans_homologues - ML_Rando_hiver - ML_Ski_fond - ML_Rando - ML_Velo - Ml_vtt - ML_Ouvrages

de: Freizeit

fr: Loisirs

de: darstellungsdienst agrartourismus radweg fahrweg-streckenfuhrung freizeitbereich geobasisdaten weg schneeschuh

fr: service-de-consultation tourisme-rural piste-cyclable itineraire loisirs geodonnees-de-base chemin raquette-a-neige

canton-du-valais-cc-geo

approval_status: approved

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

political_level: canton

state: active

type: organization

kanton-wallis

capacity: public

de: geocat.ch Permalink

fr: geocat.ch permalien

it: geocat.ch link permanente

en: geocat.ch permalink

title_for_slug: freizeit

type: dataset

regi

de: Regionen und Städte

en: Regions and cities

fr: Régions et villes

it: Regioni e città

tran

de: Verkehr

en: Transport

fr: Transports

it: Trasporti

fr: ML_Plans homologues_Ski_fond

format: WMS

fr: ML_Plans homologues_Rando_hiver

de: FV_Uebersicht Homologation_Velowege

fr: ML_Plans homologues_Velo

de: FV_Uebersicht Homologation_Mountainbike

fr: ML_Plans homologues_VTT

de: FV_Uebersicht Homologation_Wanderwege

fr: ML_Plans homologues_rando

de: FV_Uebersicht Homologation Winter

de: FV_Uebersicht Homologation Sommer

value: Valais - Geocat Harvester


strasse

de: OGC Web Map Service (WMS) zum Thema "Strasse" mit den Layern: - Lokalnamen - Kreise - Hauptvelowege - Projekt - Verkehrsstrecke (DTV) - Tonnageeinschränkungen - Klassierte Strassen - Kantonsstrassen (Achsen) - RBBS_Punkt (10m) - RBBS_Bezugspunkte VS Zwischenpunkt - RBBS_Bezugspunkte VS Anfang - Ende

fr: OGC Web Map Service (WMS) sur la thématique "Route" contenant les couches: - Nom des localités - Arrondissements - Voies cyclables principales - Projet - Tronçon de trafic (TJM) - Tonnages - Classement cantonal - Routes cantonales (axes) - SRB_Point KM (10m) - SRB_VS Intermédiaire - SRB_VS Début - Fin

de: Strasse

fr: Route

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

title_for_slug: strasse

de: Lokalnamen

fr: Nom des localités

de: Kreise

fr: Arrondissements

de: Hauptvelowege

fr: Voies cyclables principales

de: Projekt

fr: Projet

de: Verkehrsstrecke (DTV)

fr: Tronçon de trafic (TJM)

de: Tonnageeinschränkungen

fr: Tonnages

de: Klassierte Strassen

fr: Classement cantonal

de: Kantonsstrassen (Achsen)

fr: Routes cantonales (axes)

de: RBBS_Punkt (10m)

fr: SRB_Point KM (10m)

de: RBBS_Bezugspunkte VS Zwischenpunkt

fr: SRB_VS Intermédiaire

de: RBBS_Bezugspunkte VS Anfang - Ende

fr: SRB_VS Début - Fin


gewaesser

de: OGC Web Map Service (WMS) zum Thema "Gewaesser" mit den Layern: - INV_GEW_Wasserflachen - INV_GEW_Nomenklatur - INV_GEW_Gravitative Phanomene - INV_GEW_Kanale - INV_GEW_Kanton Inventar oeffentlichen oberirdischen Gewaesser - INV_GEW_Achsentyp - INV_GEW_Lokalisierung - Kantonales Suoneninventar - Achse der Rhone

fr: OGC Web Map Service (WMS) sur la thématique "Hydrologie" contenant les couches: - INV_CE_Plans_eau - INV_CE_Nomenclature - INV_CE_Phenomenes_versant - INV_CE_Canaux - INV_CE_Inventaire_cantonal_eaux_publiques_superficielles - INV_CE_Type_cours_eau - INV_CE_Localisation - Inventaire cantonal des bisses - Axe du Rhône

de: Gewaesser

fr: Hydrologie

fr: service-de-consultation hydrographie canal-dirrigation espace-naturel tourisme-rural espace-protege agriculture tourisme cours-deau biologie eau zones-naturelles-paysages-ecosystemes espace catastrophes-accidents-risques sites-proteges hydrographie habitats-et-biotopes occupation-des-terres

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: geocat.ch Permalink

fr: geocat.ch permalien

title_for_slug: gewaesser

envi

de: Umwelt

fr: Environnement

de: INV_GEW_Gravitative Phanomene

de: Kantonales Suoneninventar

fr: Inventaire cantonal des bisses

de: Achse der Rhone

fr: Axe du Rhône


znp

de: OGC Web Map Service (WMS) zum Thema "Zonennutzungsplan" mit den Layern: - Grundnutzungszonen - Überlagernde Nutzungszonen - Linienbezogene Festlegungen - Punktbezogene Festlegungen - Flächenbezogene Festlegungen - Perimeter der gesetzlichen Bestimmungen - Umstrittene Zonen - Planungszonen

fr: OGC Web Map Service (WMS) sur la thématique "Plans d'affectation des zones" contenant les couches: - Affectations primaires - Zones superposées - Contenu linéaire - Contenu ponctuel - Périmètres superposés - Périmètres dossiers juridiques - Zones contestées - Zones réservées

de: ZNP

fr: PAZ

de: darstellungsdienst allokation bauland flachennutzung landesentwicklung territorium zoneneinteilung geobasisdaten ortsplanung

fr: service-de-consultation affectation zone-constructible occupation-du-sol developpement-du-territoire territoire zonage geodonnees-de-base amenagement-local

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

title_for_slug: znp

regi

de: Regionen und Städte

fr: Régions et villes

de: Grundnutzungszonen

fr: Affectations primaires

de: Überlagernde Nutzungszonen

fr: Zones superposées

de: Linienbezogene Festlegungen

fr: Contenu linéaire

de: Punktbezogene Festlegungen

fr: Contenu ponctuel

de: Flächenbezogene Festlegungen

fr: Périmètres superposés

de: Perimeter der gesetzlichen Bestimmungen

fr: Périmètres dossiers juridiques

de: Umstrittene Zonen

fr: Zones contestées

de: Planungszonen

fr: Zones réservées


jagd

de: OGC Web Map Service (WMS) zum Thema "Jagd" mit den Layern: - Wildtierschutz_Schneeschuhrouten - Wildtierschutz_Skirouten - Wildtierschutz_Empfohlene Wildruhezonen - Wildtierschutz_Rechtsverbindliche Wildruhezonen - Wildtierschutz_Bewilligte Routen Wildruhezonen - Steinbockkolonien - Sektoren für die Wildschweinjagd - Trainingsgebiete für Jagdhunde - Hirsch-Teilgebiete - Speziell ausgeschiedene Rehjagdzone - Speziell ausgeschiedene Gämsjagdzone - Erlaubte Forststrassen Östlich Raron - Goms - Strassennetz (Jagd) - Banngebiete

fr: OGC Web Map Service (WMS) sur la thématique "Chasse" contenant les couches: - Protection_Itineraires raquette - Protection_Itinéraires ski - Protection_Zones de tranquillité recommandées - Protection_Zones de tranquillité de la faune contraignantes - Protection_Accès autorisé Zone de tranquillité de la faune - Colonies de bouquetins - Secteurs pour la chasse de sangliers - Zone d'entraînement de chien - Volets à cerfs - Zone de chasse particulière chevreuil - Zone de chasse particulière chamois - Routes forestières autorisées Rarogne oriental-Conches - Réseau routier (chasse) - Districts francs

de: Jagd

fr: Chasse

de: darstellungsdienst wildtier ressourcen-ressourcennutzung jagd hund wild umwelt fauna naturprozesse-naturereignisse verteilung-der-arten lebensraume-und-biotope geobasisdaten

fr: service-de-consultation animal-sauvage ressources chasse chien gibier environnement faune dynamique-naturelle repartition-des-especes habitats-et-biotopes geodonnees-de-base

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: geocat.ch Permalink

fr: geocat.ch permalien

title_for_slug: jagd

agri

de: Landwirtschaft, Fischerei, Forstwirtschaft und Nahrungsmittel

en: Agriculture, fisheries, forestry and food

fr: Agriculture, pêche, sylviculture et alimentation

it: Agricoltura, pesca, silvicoltura e prodotti alimentari

fr: Protection_Itineraires raquette

fr: Protection_Itinéraires ski

de: Wildtierschutz_Empfohlene Wildruhezonen

de: Steinbockkolonien

fr: Colonies de bouquetins

de: Sektoren für die Wildschweinjagd

fr: Secteurs pour la chasse de sangliers

de: Trainingsgebiete für Jagdhunde

fr: Zone d'entraînement de chien

de: Hirsch-Teilgebiete

fr: Volets à cerfs

de: Speziell ausgeschiedene Rehjagdzone

fr: Zone de chasse particulière chevreuil

de: Speziell ausgeschiedene Gämsjagdzone

fr: Zone de chasse particulière chamois

de: Strassennetz (Jagd)

fr: Réseau routier (chasse)

de: Banngebiete

fr: Districts francs


archaologie

de: OGC Web Map Service (WMS) zum Thema "Archäologie" mit den Layern: - Historische_Wege - Archaeologische_Schutzbereiche

fr: OGC Web Map Service (WMS) sur la thématique "Archéologie" contenant les couches: - voies_historiques - secteurs_archeo

de: Archäologie

fr: Archéologie

de: darstellungsdienst archaologie schutzgebiete verkehrsnetze geobasisdaten historischer-verkehrsweg

fr: service-de-consultation archeologie sites-proteges reseaux-de-transport geodonnees-de-base voie-de-communication-historique

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

title_for_slug: archaologie

regi

de: Regionen und Städte

fr: Régions et villes

envi

de: Umwelt

fr: Environnement

tran

de: Verkehr

fr: Transports

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze


de: OGC Web Map Service (WMS) zum Thema "Naturgefahren" mit den Layern: - GEO_Gefahrenhinweiskarte - GEO_Einsturz - GEO_Spontanrutschung - GEO_Permanentrutschung - GEO_Hangmure - GEO_Stein_Blockschlag - GEO_Felssturz - HYDRO_Rhone_Raumbedarf GP-R3 - HYDRO_Rhone - HYDRO_Seitengewaesser - LAW_Lawinengefahr

fr: OGC Web Map Service (WMS) sur la thématique "Dangers naturels" contenant les couches: - GEO_cartes_indicatives_dangers - GEO_Effondrement - GEO_Glissement_spontane - GEO_Glissement_permanent - GEO_Coulee_boueuse - GEO_Chute_de_blocs - GEO_Eboulement - HYDRO_Rhone_emprise PA-R3 - HYDRO_Rhone - HYDRO_Cours_eau_lateraux - AVA_Avalanche

de: Naturgefahren

fr: Dangers naturels

fr: service-de-consultation hydrologie danger correction-geometrique geologie fleuve avalanche crue cartographie-cartes catastrophes-accidents-risques zones-naturelles-paysages-ecosystemes eau habitats-et-biotopes occupation-des-terres hydrographie zones-a-risque-naturel sante-et-securite-des-personnes geologie geodonnees-de-base carte-synoptique carte-des-dangers

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: geocat.ch Permalink

fr: geocat.ch permalien

de: HYDRO_Rhone_Raumbedarf GP-R3

fr: HYDRO_Rhone_emprise PA-R3


av

de: OGC Web Map Service (WMS) zum Thema "Amtliche Vermessung" mit den Layern: - Los - Einzelobjekte unterirdische Gebäude - Bodenbedeckung Flächen - BB_Projektierte Bodenbedeckung - BB Gebäude - BB Objektname - BB Gebäudenummer - Planabgrenzung - Rohrleitungen Linienelemente - Rohrleitungen Text - Einzelobjekte Flächen - Einzelobjekte Linienelement - Einzelobjekte Punktelement - Einzelobjekte Objektname - Einzelobjekte Objektnummer - Ortsname - Flurname Fläche - Flurname - Geländename - Rutschgebiete - Sdr - Liegenschaft - Grenzpunkte - Fixpunkte LFP3 - Fixpunkte LFP2 - Fixpunkte HFP1 - Fixpunkte LFP1 - Hoheitsgrenzpunkte

fr: OGC Web Map Service (WMS) sur la thématique "Mensuration officielle" contenant les couches: - Lots - Objets divers surfaces_souterrains - Couverture du sol surfaces - CS_Surface projetée - CS Batiment - CS Nom d'objet - CS Numéro de bâtiment - Limite de plan - Conduite Element lineaire - Conduite Ecriture - Objets divers surfaces - Objets divers Element lineaire - Objets divers Element ponctuel - Objets divers Nom d'objet - Objets divers Numero objet - Nom de lieu - Nom local surface - Nom local - Lieu-dit - Mouvement permanent - Ddp - Bien-fonds - Point limite - Points fixes PFP3 - Points fixes PFP2 - Points fixes PFA1 - Points fixes PFP1 - Points limites territoriaux

de: AV

fr: MO

de: darstellungsdienst flurstuckegrundstucke-katasterparzellen gebaude bodenbedeckung bodennutzung geografische-bezeichnungen amtliche-vermessung-av treppe geobasisdaten ortsname administrative-einteilung toleranzstufe rohrleitung planeinteilung fixpunkt tunnel metainformation nomenklatur wand eisenbahn

fr: service-de-consultation parcelles-cadastrales batiments occupation-des-terres usage-des-sols denominations-geographiques mensuration-officielle-mo escalier geodonnees-de-base nom-de-lieu division-administrative niveau-de-tolerance conduite repartition-du-plan point-fixe tunnel meta-informations nomenclature mur voie-ferree

title_for_slug: av

de: Los

fr: Lots

de: Einzelobjekte unterirdische Gebäude

fr: Objets divers surfaces_souterrains

de: Bodenbedeckung Flächen

fr: Couverture du sol surfaces

de: BB_Projektierte Bodenbedeckung

fr: CS_Surface projetée

de: BB Gebäude

fr: CS Batiment

de: BB Objektname

fr: CS Nom d'objet

de: BB Gebäudenummer

fr: CS Numéro de bâtiment

de: Planabgrenzung

fr: Limite de plan

de: Rohrleitungen Linienelemente

fr: Conduite Element lineaire

de: Rohrleitungen Text

fr: Conduite Ecriture

de: Einzelobjekte Flächen

fr: Objets divers surfaces

de: Einzelobjekte Linienelement

fr: Objets divers Element lineaire

de: Einzelobjekte Punktelement

fr: Objets divers Element ponctuel

de: Einzelobjekte Objektname

fr: Objets divers Nom d'objet


zonennutzungsplan

de: Definition der Grundnutzungen, der überlagernden Zonen und der kommunalen Perimeter. Dazu sind als Punkt-Ebenen die Teilrevisionen, Zusatzhomologationen und Sondernutzungspläne dargestellt.

fr: Définition des affectations primaires, zones et périmètres superposés communaux. De plus sont indiqués sous forme de point, les modifications partielles, homologations complémentaires et plans spéciaux.

de: Zonennutzungsplan

fr: Plan d'affectation de zones

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

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

de: geocat.ch Permalink

fr: geocat.ch permalien

spatial: Canton du Valais (VS)

title_for_slug: zonennutzungsplan

regi

de: Regionen und Städte

fr: Régions et villes

envi

de: Umwelt

fr: Environnement

de: Landing Page für opendata

fr: Landing Page pour opendata

fr: Landing Page

format: HTML

media_type: text/html

de: Download (ZIP) der Daten für den gesamten Kanton Wallis im Format GPKG (CH1903+ / LV95).

fr: Téléchargement (ZIP) des données pour l'ensemble du Canton du Valais, au format GPKG (CH1903+ / LV95).

fr: PAZ (GPKG)

format: ZIP

media_type: application/zip

de: Download (ZIP) der Daten für den gesamten Kanton Wallis im Format GDB (CH1903+ / LV95).

fr: Téléchargement (ZIP) des données pour l'ensemble du Canton du Valais, au format GDB (CH1903+ / LV95).

fr: PAZ (GDB)

de: Grundnutzungszonen

fr: Affectations primaires

de: Überlagernde Nutzungszonen

fr: Zones superposées

de: Linienbezogene Festlegungen

fr: Contenu linéaire

de: Punktbezogene Festlegungen

fr: Contenu ponctuel

de: Flächenbezogene Festlegungen

fr: Périmètres superposés

de: Perimeter der gesetzlichen Bestimmungen

fr: Périmètres dossiers juridiques

de: Umstrittene Zonen

fr: Zones contestées


av-administrative-einteilungen

de: Informationsebene der amtlichen Vermessung, welche die Nummerierungsbereiche, die Planeinteilung und die Toleranzstufeneinteilung enthält.

fr: Couche d'information de la mensuration officielle qui contient les domaines de numérotation, la répartition des plans, la répartition des niveaux de tolérance.

de: AV - Administrative Einteilungen

fr: MO - Divisions administratives et techniques

en: cadastral-surveying tolerance-level plan-division official-geodata administrative-division

de: amtliche-vermessung-av toleranzstufe planeinteilung geobasisdaten administrative-einteilung

fr: mensuration-officielle-mo niveau-de-tolerance repartition-du-plan geodonnees-de-base division-administrative

it: misurazione-ufficiale-mu grado-di-tolleranza ripartizione-del-piano geodati-di-base divisione-amministrativa

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.

fr: Canton du Valais - CC GEO

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

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

title_for_slug: av-administrative-einteilungen

de: Download (ZIP) der Daten für den gesamten Kanton Wallis im Format GPKG MN95 (CH1903+ / LV95).

fr: Téléchargement (ZIP) des données pour l'ensemble du Canton du Valais, au format GPKG MN95 (CH1903+ / LV95).

fr: MO (GPKG)

de: Download (ZIP) der Daten für den gesamten Kanton Wallis im Format GDB MN95 (CH1903+ / LV95).

fr: Téléchargement (ZIP) des données pour l'ensemble du Canton du Valais, au format GDB MN95 (CH1903+ / LV95).

fr: MO (GDB)

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

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

fr: OpenData Valais

de: Planabgrenzung

fr: Limite de plan


av-bodenbedeckung

de: Informationsebene der amtlichen Vermessung, in der Objekte wie Gebäude, befestigte Flächen, humusierte Flächen, Wasserflächen, bestockte Flächen und vegetationslose Flächen zusammengefasst sind.

fr: Couche d'information de la mensuration officielle qui regroupe les objets tels que bâtiments, surfaces à revêtement dur, surfaces vertes, surfaces eau, surfaces boisées et sans végétation.

de: AV - Bodenbedeckung

fr: MO - Couverture du sol

en: buildings land-cover land-use cadastral-surveying official-geodata

de: gebaude bodenbedeckung bodennutzung amtliche-vermessung-av geobasisdaten

fr: batiments occupation-des-terres usage-des-sols mensuration-officielle-mo geodonnees-de-base

it: edifici copertura-del-suolo utilizzo-del-territorio misurazione-ufficiale-mu geodati-di-base

canton-du-valais-cc-geo

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

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

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

de: geocat.ch Permalink

fr: geocat.ch permalien

title_for_slug: av-bodenbedeckung

regi

de: Regionen und Städte

fr: Régions et villes

envi

de: Umwelt

fr: Environnement

de: Download pro Gemeinde LV95/LV03

fr: Téléchargement par commune MN95/MN03

fr: Geopol Valais

de: Landing Page für opendata

fr: Landing Page pour opendata

fr: Landing Page

de: Bodenbedeckung Flächen

fr: Couverture du sol surfaces

de: BB Objektname

fr: CS Nom d'objet


av-nomenklatur

de: Informationsebene der amtlichen Vermessung, die alle Lokalnamen, Ortsnamen oder Geländenamen enthält (GeoNV - SR 510.625).

fr: Couche d'information de la mensuration officielle qui contient tous les noms locaux, les noms de lieux ou lieux-dits (ONGéo - RS. 510.625).

de: AV - Nomenklatur

fr: MO - Nomenclature

en: geographical-names nomenclature cadastral-surveying place-name official-geodata

de: geografische-bezeichnungen nomenklatur amtliche-vermessung-av ortsname geobasisdaten

fr: denominations-geographiques nomenclature mensuration-officielle-mo nom-de-lieu geodonnees-de-base

it: nomi-geografici nomenclatura misurazione-ufficiale-mu nome-del-luogo geodati-di-base

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.

fr: Canton du Valais - CC GEO

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

title_for_slug: av-nomenklatur

de: Download (ZIP) der Daten für den gesamten Kanton Wallis im Format GPKG MN95 (CH1903+ / LV95).

fr: Téléchargement (ZIP) des données pour l'ensemble du Canton du Valais, au format GPKG MN95 (CH1903+ / LV95).

fr: MO (GPKG)

fr: Téléchargement (ZIP) des données pour l'ensemble du Canton du Valais, au format GDB MN95 (CH1903+ / LV95).

de: Ortsname

fr: Nom de lieu

de: Flurname Fläche

fr: Nom local surface

de: Flurname

fr: Nom local

de: Geländename

fr: Lieu-dit


av-liegenschaften

de: Informationsebene der amtlichen Vermessung, die alle Liegenschaften, flächenmässig ausgeschiedenen selbständigen und dauernden Rechte, Bergwerke und Grenzpunkte enthält.

fr: Couche d'information de la mensuration officielle qui contient tous les biens-fonds, les droits distincts et permanents différenciés par la surface, les mines et les points limite.

de: AV - Liegenschaften

fr: MO - Biens-fonds

en: cadastral-parcels official-geodata

it: parcelle-catastali geodati-di-base

canton-du-valais-cc-geo

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: geocat.ch permalien

title_for_slug: av-liegenschaften

regi

fr: Régions et villes

envi

fr: Environnement

fr: Téléchargement par commune MN95/MN03

fr: Geopol Valais

de: Download (ZIP) der Daten für den gesamten Kanton Wallis im Format GDB MN95 (CH1903+ / LV95).

fr: MO (GDB)

fr: Landing Page pour opendata

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

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

fr: OpenData Valais

de: SDR

fr: DDP

de: Liegenschaft

fr: Bien-fonds

de: Grenzpunkte

fr: Point limite

de: Hoheitsgrenzpunkte

fr: Points limites territoriaux


kataster-der-belasteten-standorte

de: Im Kataster der belasteten Standorte des Kantons Wallis, der gemäss den Bestimmungen der Altlasten-Verordnung des Bundes vom 26. August 1998 (AltlV) erstellt wurde, werden die Standorte mit beschränkter Ausdehnung erfasst, bei denen feststeht oder mit grosser Wahrscheinlichkeit zu erwarten ist, dass sie belastet sind. Der Kataster wurde im Einklang mit den Gesetzesvorschriften und den Empfehlungen des Bundesamtes für Umwelt und gestützt auf die verfügbaren Daten erstellt. Sein Inhalt ist also ausschliesslich vergangenheitsbezogen, und die Tatsache, dass eine Parzelle nicht im Kataster der belasteten Standorte aufgeführt ist, garantiert nicht, dass der Standort auch wirklich verschmutzungsfrei ist. Alle belasteten Standorte werden als Punkt, einige auch als Fläche, dargestellt. Die Informationen entstammen der Datenbank EvaN und beschreiben den Standorttyp, die geographische Lage sowie Verfahrensstand und Status gemäss AltlV.

fr: Le cadastre des sites pollués du canton de Valais établi selon les dispositions de l'ordonnance fédérale du 26 août 1998 sur l'assainissement des sites pollués (OSites), comprend les emplacements d’une étendue limitée dont la pollution est établie ou très probable. Le cadastre a été établi conformément aux prescriptions légales et aux recommandations de l’Office fédéral de l’environnement, sur la base des données disponibles. Son contenu est donc directement lié à la mémoire du passé et le fait qu'une parcelle ne soit pas inscrite dans le cadastre des sites pollués ne garantit pas que le site soit exempt de pollution. Tous les sites pollués sont représentés sous forme ponctuelle et pour certains d'entre-eux, également sous forme surfacique. Les informations proviennent de la base de données EvaN et caractérisent le type de site, la situation géographique, l'étape OSites, et le statut OSites.

de: Kataster der belasteten Standorte

fr: Cadastre des sites pollués

en: land-use polluted-site official-geodata

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.

fr: Canton du Valais - CC GEO

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

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

de: geocat.ch Permalink

title_for_slug: kataster-der-belasteten-standorte

envi

de: Umwelt

de: Download von modellkonforme Geodaten (verschiedene Formate)

fr: Téléchargement de géodonnées conformes au modèle minimal (divers formats)

fr: geodienste.ch le portail intercantonal

de: Landing Page für 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

de: BS_Gebiete mit nachgewiesenen Bodenbelastungen

fr: SP_Zones avérées de pollution des sols

de: BS_Status AltlV Flaechen

fr: SP_Sites pollués surface

de: BS_Belastete Standorte

fr: SP_Sites pollués

de: Belastete Standorte Karte

fr: Carte des sites polluées

format: API


av-einzelobjekte

de: Informationsebene der amtlichen Vermessung, in der alle Objekte zusammengefasst sind, denen überwiegend eine Orientierungsfunktion zukommt, wie etwa Mauern, Tunnel, Antennen, bedeutende Treppen, Bahngeleise, usw.

fr: Couche d'information de la mensuration officielle qui regroupe tous les objets avec une fonction principale d'orientation, tels que les murs, tunnels, antennes, escaliers importants, voies ferrées,…

de: AV - Einzelobjekte

fr: MO - Objets divers

en: tunnel railway wall stairs cadastral-surveying official-geodata

de: tunnel eisenbahn wand treppe amtliche-vermessung-av geobasisdaten

fr: tunnel voie-ferree mur escalier mensuration-officielle-mo geodonnees-de-base

it: tunnel ferrovia muro scala misurazione-ufficiale-mu geodati-di-base

canton-du-valais-cc-geo

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: geocat.ch permalien

title_for_slug: av-einzelobjekte

econ

de: Wirtschaft und Finanzen

fr: Économie et finances

de: Download pro Gemeinde LV95/LV03

fr: Téléchargement par commune MN95/MN03

fr: Geopol Valais

de: Download (ZIP) der Daten für den gesamten Kanton Wallis im Format GPKG MN95 (CH1903+ / LV95).

fr: Téléchargement (ZIP) des données pour l'ensemble du Canton du Valais, au format GPKG MN95 (CH1903+ / LV95).

fr: MO (GPKG)

de: Download (ZIP) der Daten für den gesamten Kanton Wallis im Format GDB MN95 (CH1903+ / LV95).

fr: Téléchargement (ZIP) des données pour l'ensemble du Canton du Valais, au format GDB MN95 (CH1903+ / LV95).

fr: MO (GDB)

fr: Landing Page pour opendata

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

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

fr: OpenData Valais

de: Einzelobjekte unterirdische Gebäude

fr: Objets divers surfaces_souterrains

de: Einzelobjekte Flächen

fr: Objets divers surfaces

de: Einzelobjekte Linienelement

fr: Objets divers Element lineaire

de: Einzelobjekte Punktelement

fr: Objets divers Element ponctuel

de: Einzelobjekte Objektname

fr: Objets divers Nom d'objet

de: Einzelobjekte Objektnummer

fr: Objets divers Numero objet


kandidierende-in-der-zuger-politik

de:
Anzahl Kandidierende für Regierungsrat, Kantonsrat, Ständerat und Nationalrat nach Geschlecht,  2006 bis 2023.

(QUELLE: Kanton Zug, Staatskanzlei)

de: Kandidierende in der Zuger Politik

de: wahlen frauenanteil kandidaten

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: kandidierende-in-der-zuger-politik

key: guid

key: uri

value: DCAT Harvester Kt. ZG

soci

de: Bevölkerung und Gesellschaft

fr: Population et société

gove

de: Regierung und öffentlicher Sektor

en: Government and public sector

fr: Gouvernement et secteur public

it: Governo e settore pubblico

de: Kandidierende nach Gremium und Geschlecht

format: CSV

media_type: text/csv

format: JSON

media_type: application/json

frauenanteil

display_name: frauenanteil

kandidaten

display_name: kandidaten

wahlen

display_name: wahlen


swisslos-auszahlungen-bereich-sport

de:
Auszahlungen aus dem Sportfonds von Swisslos im Kanton Zug im Jahr 2024.

(QUELLE: Kanton Zug, Amt für Sport und Gesundheitsförderung)

de: Auszahlungen aus dem Sportfonds

title_for_slug: swisslos-auszahlungen-bereich-sport

educ

de: Bildung, Kultur und Sport

en: Education, culture and sport

fr: Éducation, culture et sport

it: Istruzione, cultura e sport

econ

de: Wirtschaft und Finanzen

fr: Économie et finances

de: Auszahlungen nach Beitragstyp

de: Auszahlungen nach Sportarten

sport

display_name: sport


de:
Durchschnittlicher Energieverbrauch (kWh) und CO2-Ausstoss (kg) pro Quadratmeter Energiebezugsfläche nach Bauperiode, 2024.

Die Daten beziehen sich auf den Energieverbrauch von Gebäuden mit Heizung und / oder Warmwasseraufbereitung im Kanton Zug.

(QUELLE: Kanton Zug (Amt für Umwelt) basierend auf Daten des Gebäude- und Wohnungsregister)

de: Energieverbrauch und CO2-Ausstoss pro Energiebezugsfläche nach Bauperiode

ener

de: Energie

en: Energy

fr: Énergie

it: Energia

de: Durchschnittlicher CO2-Ausstoss (kg)

emissionen

display_name: emissionen


nettoschuld-zuger-gemeinden

de:
Diverse Finanzkennzahlen der Zuger Gemeinden, 2014 bis 2024.

Finanzübersicht:
- Ergebnis der Erfolgsrechnung (CHF)
- Nettoinvestitionen (CHF)

Finanzkennzahlen:

Nettoschuld pro Einwohner (CHF): Fremdkapital minus das Finanzvermögen pro Einwohnerin oder Einwohner. Ein negativer Wert bedeutet ein Nettovermögen. Richtwerte gemäss HRM2: Es gibt keine absoluten Richtwerte; diese hängen vom Verhältnis der Ausgaben zu den Einnahmen ab

Bruttoverschuldungsanteil (%): Bruttoschulden im Verhältnis zum laufenden Ertrag. Richtwerte gemäss HRM2: < 50 % sehr gut, 50 – 100 % gut, 100 – 150 % mittel, 150 – 200 % schlecht, > 200 % kritisch.

Nettoverschuldungsquotient (%): Anteil des Fiskalertrags bzw. wie viele Jahrestranchen des Fiskalertrags notwendig wären, um die Nettoschuld abzutragen. Richtwerte gemäss HRM2: < 100 % gut, 100 – 150 % genügend, > 150 % schlecht.

Selbstfinanzierungsgrad (%): Anteil der Nettoinvestitionen aus den im gleichen Jahr erwirtschafteten eigenen Mitteln finanziert werden kann. Richtwerte gemäss HRM2: Die Richtwerte sind abhängig von der Konjunkturlage, > 100 % Hochkonjunktur, 80 – 100 % Normalfall, < 80 % Abschwung, Mittelfristig sollte die Kennzahl gegen 100 % tendieren.

Selbstfinanzierungsanteil (%): Anteil des laufenden Ertrags, der zur Finanzierung der Investitionen verwendet werden kann. Richtwerte gemäss HRM2: > 20 % gut, 10 – 20 % mittel, < 10 % schlecht.

Investitionsanteil (%): Bruttoinvestitionen im Verhältnis zu den Gesamtausgaben. Richtwerte gemäss HRM2: < 10 % schwache Investitionstätigkeit, 10 – 20 % mittlere Investitionstätigkeit, 20 – 30 % starke Investitionstätigkeit, > 30 % sehr starke Investitionstätigkeit.

Zinsbelastungsanteil (%): Anteil des laufenden Ertrags, der für den Nettozinsaufwand verwendet wird. Richtwerte gemäss HRM2: 0 – 4 % gut, 4 – 9 % genügend, > 9 % schlecht.

Kapitaldienstanteil (%):  Anteil des laufenden Ertrags, der für die Zinsen und die Abschreibungen (Kapitaldienst) verwendet wird. Richtwerte gemäss HRM2: < 5 % geringe Belastung, 5 – 15 % tragbare Belastung, > 15 % hohe Belastung

(QUELLE: Jahresrechnungen der Einwohnergemeinden)

de: Gemeindefinanzen

title_for_slug: nettoschuld-zuger-gemeinden

de: Die Nettoschuld gibt in Franken an, wie hoch das Fremdkapital minus das Finanzvermögen pro Einwohnerin oder Einwohner ist. Ein negativer Wert bedeutet ein Nettovermögen. Richtwerte gemäss HRM2: Es gibt keine absoluten Richtwerte; diese hängen vom Verhältnis der Ausgaben zu den Einnahmen ab.

de: Nettoschuld pro Einwohner

de: Der Bruttoverschuldungsanteil gibt in Prozent an, wie hoch die Bruttoschulden im Verhältnis zum Laufenden Ertrag sind. Richtwerte gemäss HRM2: < 50 % sehr gut, 50 – 100 % gut, 100 – 150 % mittel, 150 – 200 % schlecht, > 200 % kritisch.

de: Bruttoverschuldungsanteil

de: Der Nettoverschuldungsquotient gibt in Prozent an, welcher Anteil des Fiskalertrags bzw. wie viele Jahrestranchen des Fiskalertrags notwendig wären, um die Nettoschuld abzutragen. Richtwerte gemäss HRM2: < 100 % gut, 100 – 150 % genügend, > 150 % schlecht.

de: Nettoverschuldungsquotient

de: Der Selbstfinanzierungsgrad gibt in Prozent an, welcher Anteil der Nettoinvestitionen aus den im gleichen Jahr erwirtschafteten eigenen Mitteln finanziert werden kann. Richtwerte gemäss HRM2: Die Richtwerte sind abhängig von der Konjunkturlage, > 100 % Hochkonjunktur, 80 – 100 % Normalfall, < 80 % Abschwung, Mittelfristig sollte die Kennzahl gegen 100 % tendieren.

de: Selbstfinanzierungsgrad

de: Der Selbstfinanzierungsanteil gibt in Prozent an, welcher Anteil des Laufenden Ertrags zur Finanzierung der Investitionen verwendet werden kann. Richtwerte gemäss HRM2:  > 20 % gut, 10 – 20 % mittel, < 10 % schlecht.

de: Selbstfinanzierungsanteil

de: Der Investitionsanteil gibt in Prozent an, wie hoch die Bruttoinvestitionen im Verhältnis der Gesamtausgaben sind. Richtwerte gemäss HRM2: < 10 % schwache Investitionstätigkeit, 10 – 20 % mittlere Investitionstätigkeit, 20 – 30 % starke Investitionstätigkeit, > 30 % sehr starke Investitionstätigkeit.

de: Investitionsanteil

de: Der Zinsbelastungsanteil gibt in Prozent an, welcher Anteil des Laufenden Ertrags für den Nettozinsaufwand verwendet wird. Richtwerte gemäss HRM2: 0 – 4 % gut, 4 – 9 % genügend, > 9 % schlecht.

de: Der Kapitaldienstanteil gibt in Prozent an, welcher Anteil des Laufenden Ertrags für die Zinsen und die Abschreibungen (Kapitaldienst) verwendet wird. Richtwerte gemäss HRM2: < 5 % geringe Belastung, 5 – 15 % tragbare Belastung, > 15 % hohe Belastung


en: We introduce and discuss the phenomenon of adatom-induced surface local melting, using extensive first-principles molecular dynamics simulations of Al(100) taken as a paradigmatic case of a non-premelting surface that nevertheless displays facile adatom diffusion with single and multiple exchange pathways. Here, a single adatom deposited on the surface is sufficient to nucleate a localized and diffusing liquid-like region that remains confined to the surface layer, but with an area that increases with temperature; in the absence of the adatom, the surface instead remains crystalline until reaching the bulk melting temperature.

en: Adatom-Induced Local Melting

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

political_level: other

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

en: Environment

fr: Environnement

aluminum

display_name: aluminum

defects

display_name: defects

first-principles-molecular-dynamics

display_name: first-principles-molecular-dynamics

marvel

display_name: marvel

surface-melting

display_name: surface-melting


en: Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable chemistry of metal–organic frameworks. They are of particular interest for gas separation or storage applications, for instance, as methane adsorbents for a vehicular natural gas tank or other portable applications. PPNs are self-assembled from distinct building units; here, we utilize commercially available chemical fragments and two experimentally known synthetic routes to design in silico a large database of synthetically realistic PPN materials. All structures from our database of 18,000 materials have been relaxed with semiempirical electronic structure methods and characterized with Grand-canonical Monte Carlo simulations for methane uptake and deliverable (working) capacity. A number of novel structure–property relationships that govern methane storage performance were identified. The relationships are translated into experimental guidelines to realize the ideal PPN structure. We found that cooperative methane–methane attractions were present in all of the best-performing materials, highlighting the importance of guest interaction in the design of optimal materials for methane storage.

en: In Silico Design of Porous Polymer Networks: High Throughput Screening for Methane Storage Materials

envi

it: Ambiente

database

display_name: database

dc

display_name: dc

deliverable-capacities

display_name: deliverable-capacities

gcmc

display_name: gcmc

grand-canonical-monte-carlo

display_name: grand-canonical-monte-carlo

high-throughput

display_name: high-throughput

methane-storage

display_name: methane-storage

nanoporous

display_name: nanoporous

porous-polymer-networks

display_name: porous-polymer-networks

ppn

display_name: ppn

three-dimensional

display_name: three-dimensional


en:
Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charges. This makes possible, for example, the computational screening of thousands of microporous structures to assess their performance for the adsorption of polar molecules. Recently, different variants of the original Qeq scheme were proposed to improve the quality of the computed point charges. One focus of this research was to improve the gas adsorption predictions in Metal Organic Frameworks (MOFs), for which many different structures are available. In this work, we review the evolution of the method from the original Qeq scheme, understanding the role of the different modifications on the final output. We evaluated the result of combining different protocols and set of parameters, by comparing the Qeq charges with high quality DFT-derived DDEC charges for 2338 MOF structures. We focused on the systematic errors that are attributable to specific atom types to quantify the final precision that one can expect from Qeq methods in the context of gas adsorption where the electrostatic potential plays a significant role, namely CO2 and H2S adsorption. In conclusion, both the type of algorithm and the input parameters have a large impact on the resulting charges and we draw some guidelines to help the user to choose the proper combination of the two for obtaining a meaningful set of charges. We show that, considering this set of MOFs, the accuracy of the original Qeq scheme is often still comparable with the most recent variants, even if it clearly fails in the presence of certain atom types, such as alkali metals.

Version 2 of the record adds the data underlying the figures in CSV format.

en: Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials

charge-equilibration-methods

display_name: charge-equilibration-methods

partial-charges

display_name: partial-charges

qeq

display_name: qeq


rare-earth-magnetic-nitride-perovskites

en: We propose perovskite nitrides with magnetic rare-earth metals as novel materials with a range of technological applications. These materials appear to be thermodynamically stable and, in spite of possessing different crystal structures and different atomic environments, they retain the magnetic moment of the corresponding elemental rare-earth metal. We find both magnetic metals and semiconductors, with a wide range of magnetic moments and some systems posses record-high magnetic anisotropy energies. Further tuning of the electronic and magnetic properties can also be expected by doping with other rare-earths or by creating solid solutions. The synthesis of these exotic materials with unusual compositions would extend not only the accepted stability domain of perovskites but also open the way for a series of applications enabled by their rich physics.

en: Rare-earth magnetic nitride perovskites

title_for_slug: rare-earth-magnetic-nitride-perovskites

magnetic-anisotropy-energy

display_name: magnetic-anisotropy-energy

nitride-perovskites

display_name: nitride-perovskites

rare-earth-metals

display_name: rare-earth-metals

snsf

display_name: snsf


en:
Knowledge of the oxidation state of a metal centre in a material is essential to understand its properties. Chemists have developed theories to predict the oxidation state based on counting rules, which can fail to describe the oxidation states of systems such as metal-organic frameworks.
Here we present a data-driven approach to automatically assign oxidation states, using a machine learning model trained on assignments by chemists encoded in the chemical names in the Cambridge Crystallographic Database.
Our approach only considers the immediate local environment around a metal centre, and is robust to experimental uncertainties (like incorrect protonation, unbound solvents, or changes in bondlength).
We find such excellent accuracy in our predictions that we can use our method to detect incorrect assignments.
This work nicely illustrates how powerful the collective knowledge of chemists is. Machine learning can harvest this knowledge and convert it into a useful tool for chemists.

en: Using collective knowledge to assign oxidation states

epfl

display_name: epfl

erc

display_name: erc

lsmo

display_name: lsmo

ml

display_name: ml

mof

display_name: mof

oxidation-state

display_name: oxidation-state


en: We report on the first example of quantum coherence between the spins of muons and quadrupolar nuclei. We observe this effect in vanadium intermetallic compounds which adopt the A15 crystal structure, and whose members include all technologically dominant superconductors. The entangled states are extremely sensitive to the local structural and electronic environments through the electric field gradient at the quadrupolar nuclei. This case-study demonstrates that positive muons can be used as a quantum sensing tool to probe also structural and charge related phenomena in materials, even in the absence of magnetic order. The data here contained can be used to reproduce all results and graphs shown in the article.

en: Entanglement between a muon spin and I>1/2 nuclear spins

density-functional-theory

display_name: density-functional-theory

quantum-coherence

display_name: quantum-coherence


en:
The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and experimentally demonstrate a general methodology based on the measurement of energy- and momentum-resolved optical transition rates, allowing to reveal signatures of Berry curvature texture in reciprocal space. By performing time- and angle-resolved photoemission spectroscopy of atomically thin WSe₂ using polarization-modulated excitations, we demonstrate that excitons become an asset in extracting the quantum geometrical properties of solids. We also investigate the resilience of our measurement protocol against ultrafast scattering processes following direct chiroptical transitions.
Here we provide the data presented in the paper referenced below. The data set contains the results of the first-principle calculations of the exciton properties, python scripts for solving the real-time dynamics, and python scripts for generating the plots. We also provide the raw measured photoemission intensity along with the post-processing and corresponding plotting scripts.
A more detailed description is provided in the README.md files.

en: Berry curvature signatures in chiroptical excitonic transitions

experimental

display_name: experimental

first-principles

display_name: first-principles

topological-materials

display_name: topological-materials

two-dimensional

display_name: two-dimensional


en: Donor-acceptor (D-A) extended copolymers have shown great potential to be exploited for intramolecular Singlet Fission (iSF) because of their modular tunability and intrinsic ability to incorporate low-lying charge-transfer (CT) and a triplet-pair (TT) state. While the SF mechanism has been widely debated in homo- and hetero-dimers, little is known about the singlet splitting process in A-D-A copolymer trimers. Unlike traditional two-sites SF, the process of iSF in D-A copolymers involves three molecular units consisting of two A and one D following a A-D-A polymeric chain. This scenario is therefore, different from the homo-dimer analogous in terms of which states (if any) may drive the SF process. In this work, we identify how singlet splitting occurs in prototypical iSF D-A copolymer poly(benzodithiophene-alt-thiophene-1,1-dioxide) (BDT−TDO) by means of wave-packet propagations on the basis of the Linear Vibronic Coupling (LVC) model Hamiltonian. Our results reveal that three different mechanisms drive the S→TT population transfer via antisymmetric and symmetric vibrational motion, including two favorable mechanisms of direct and mediated interactions, as well as a parasitic decay pathway that potentially delays the process. Remarkably, we uncover the interplay between an upper state of marked multi-excitonic character and a low-lying CT state in balancing the splitting efficiency, which anticipates their major role in defining future guidelines for the molecular design of D-A copolymers for iSF.

en: Direct, mediated and delayed intramolecular singlet fission mechanism in donor-acceptor copolymers

donor-acceptor-copolymers

display_name: donor-acceptor-copolymers

lvc-model

display_name: lvc-model

quantum-dynamics

display_name: quantum-dynamics

singlet-fission

display_name: singlet-fission


en: Two-dimensional materials are excellent lubricants with inherent advantages. However, superlubricity has only been reported in a few of them. It is a regret that other promising 2D materials with different physical properties cannot be discovered and applied in production so that energy consumption can be greatly reduced. Here we carry out high-throughput calculations for 1475 two-dimensional materials and screen for low-friction ones. To set a standard, we propose, for the first time, a geometry-independent frictional figure of merit based on the condition for stick-slip transition and our theory of Moiré friction. For the efficient calculation of this figure of merit, an innovative approach is developed based on an improved registry index model. Through the calculation, 340 materials are found to have a figure of merit lower than 10-3. Eventually, a small set of 21 materials with a figure of merit lower than 10-4 are screened out within them. These materials can provide diversified choices for applications. In addition, the efficient computational approach demonstrated in this work can be used to study other stacking-dependent properties.

en: Screening of low-friction two-dimensional materials from high-throughput calculations using frictional figure of merit

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).

high-throughput-calculation

display_name: high-throughput-calculation

low-friction-materials

display_name: low-friction-materials

moire-patterns

display_name: moire-patterns

tribology

display_name: tribology

two-dimensional-materials

display_name: two-dimensional-materials


en: The mapped gaussian process (MGP) force-field used to elucidate the surface alloying of Cu-Zn. The force-field is made based on first-principles data by using machine-learning technique called Gaussian Process as implemented in FLARE package (https://github.com/mir-group/flare). Active and on-the-fly learning were employed to build the database efficiently. The simulation reveals atomistic details of the alloying process, i.e., the incorporation of deposited Zn adatoms to the Cu substrate. The surface alloying is found to start at upper and lower terraces near the step edge, which emphasize the role of steps and kinks in the alloying. The incorporation of Zn at the middle terrace was found at the later stage of the simulation.

en: The mapped gaussian process (MGP) force-field of Cu-Zn surface alloy

materialscloud

en: Materials Cloud

envi

en: Environment

cu-zn-surface

display_name: cu-zn-surface

machine-learning

display_name: machine-learning

molecular-dynamics

display_name: molecular-dynamics


en:
**Data for Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface**
Jan Weinreich, Anton Römer, Martín Leandro Paleico, and Jörg Behler

53 841 reference structures of alpha brass (less 40 % Zn) with following split
 - 4009 brass clusters
 - 8492 molten brass bulk structures
 - 8964 copper slabs, and 16 878 brass slabs
 - 5377 copper bulk structures
 - 10 121 brass bulk structures have been included.

53 841 total energies and 8 903 340 force components. The ranges of values for the energies and force components to be fitted have a width of about 2 eV/atom and 15 eV/Å, respectively. However, some structures may have slightly higher Zn content as discussed in Fig 3 (https://arxiv.org/abs/2001.10906)

The archive contains an easily usable npz file as well as the original input.data file used to fit the potential energy surface. Additionally a Jupyter notebook describes in great detail how the data was converted to the npz format and how to read the data e.g. for subsequent use with python. In addition an example VASP calculation was added to provide detailed information about how the reference data was calculated with DFT.

DETAILS:
- DFT PB VASP-5.3 target accuracy of the total energy few meV/atom
- Convergence tests with respect to the number of k-points showed that in order to fulfill this criterion a k-point grid of 12 × 12 × 12 is needed for a conventional four-atom copper fcc unit cell with a lattice constant of about 3.63 Å along with a plane wave cutoff energy of 500 eV and projector augmented wave potentials.(61,63)
- Larger systems have been calculated using an adapted k-point grid corresponding to the same k-point density. The Γ-point centered k-point grids have been constructed employing the Monkhorst–Pack scheme. For surface calculations, 4–14 layer slabs with a total vacuum thickness of at least 8 Å have been used.
- In the case of cluster calculations, which have also been treated in a periodic setup, the periodic images of the clusters have been separated by at least 8 Å in all three spatial directions. The convergence of very large clusters with diameters of d ≈ 22 Å, which have been used to include specific atomic environments in the data set, has been extensively tested and we found that using the Γ-point only is sufficient to reach the required convergence level.

en: Properties of α-brass nanoparticles. 1. Neural network potential energy surface

alloys

display_name: alloys

brass

display_name: brass

database

display_name: database

dft

display_name: dft

neural-networks

display_name: neural-networks

potential-energy-surfaces

display_name: potential-energy-surfaces


en: It is well known that interfaces in nanomaterials can act as ultra-fast short-circuit diffusion paths, as originating from local structural, chemical and/or electronic modifications at the interface. For example, the interface diffusivity of Cu in Cu/AlN nanomultilayers can be up to two orders of magnitude higher as compared to the bulk, which may promote interfacial premelting of Cu. Extensive ab initio calculations of vacancy formation and migration energies in Cu/AlN nanomultilayers were performed to arrive at the fundamental understanding of such anomalously fast interface diffusion phenomena. It was found that both the metallic Al-terminated interface and the mixed-bonded N-terminated interface promote high atomic interface mobilities by lowering the vacancy formation and vacancy migration energies in the interfacial Cu planes. Moreover, the out-of-plane vacancy migration energies highlights a strong tendency of vacancy segregation toward both interfaces.

en: Anomalously low vacancy formation energies and migration barriers at Cu/AlN interfaces from ab initio calculations

ab-initio

display_name: ab-initio

metal-ceramic-interfaces

display_name: metal-ceramic-interfaces

nanomultilayers

display_name: nanomultilayers

vacancy-driven-diffusion

display_name: vacancy-driven-diffusion


en: Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this work, we present an  automatic computational workflow for Raman spectra using all-electron density functional perturbation theory. Utilizing this workflow, we have successfully completed the Raman spectra calculation for 3504 different two-dimensional materials, with the resultant data saved in a data repository.

en: High-throughput computation of ab initio Raman spectra for two-dimensional materials

fhi-aims

display_name: fhi-aims

raman-spectra

display_name: raman-spectra

two-dimensional-material

display_name: two-dimensional-material


en:
We show that, contrary to popular assumptions, predictions from machine learning potentials built upon high-dimensional atom-density representations almost exclusively occur in regions of the representation space which lie outside the convex hull defined by the training set points. We then propose a perspective to rationalise the domain of robust extrapolation and accurate prediction of atomistic machine learning potentials in terms of the probability density induced by training points in the representation space.
The data here contained can be used to reproduce all results and graphs shown in the article. We also include the trajectory files for the Au13 dataset we generate by running molecular dynamics simulations of an Au nanoparticle containing 13 atoms at temperatures of 50K, 100K, 200K, 300K, and 400K. Details regarding the generation of such dataset can be found in the supplementary information file for the article.

en: On the robust extrapolation of high-dimensional machine learning potentials

density-functional-theory

display_name: density-functional-theory

molecular-dynamics-simulation

display_name: molecular-dynamics-simulation


en: Co-based catalysts are promising candidates to replace the Ir/Ru-based oxides for the oxygen evolution reaction (OER) in an acidic environment. However, both the reaction mechanism and the active species in an acidic environment remain unclear. In this study, by combining surface-sensitive soft X-ray adsorption spectroscopy (sXAS) characterization with electrochemical analysis, we unveil the truly active Co species for acidic OER. Surfaces composed of only high-spin CoII are found to be not active due to their unfavorable deprotonation to form CoIII-OH species. In contrast, we show that the presence of low-spin CoIII is essential to promote surface reconstruction and catalysis of OER. The correlation between OER activity and Co oxidation/spin state represents a breakthrough in the structure-activity relationship of Co-based catalysts for acidic OER, which interestingly does not hold in the alkaline and neutral environments. These findings not only help to design efficient acidic OER catalysts, but also deepen the understanding of the reaction mechanism.

en: Unveiling the pH-dependent structure-activity relationship of Co-based catalysts toward oxygen evolution reaction

acidic-oxygen-evolution

display_name: acidic-oxygen-evolution

co-oxidation-state

display_name: co-oxidation-state

cobalt-based-catalyst

display_name: cobalt-based-catalyst

spin-state

display_name: spin-state

structure-activity-relationship

display_name: structure-activity-relationship


en: We perform extensive molecular dynamics simulations of an ensemble of realistic microgel particles in swollen conditions in a wide range of packing fractions ζ. We compare neutral and charged microgels, where we consider charge distribution adherent to experimental conditions. Through a detailed analysis of singleparticle behavior, we are able to identify the different regimes occurring upon increasing concentration: from shrinking to deformation and interpenetration, always connecting our findings with available experimental observations. We then link these single-particle features with the collective behavior of the suspension, finding evidence of a structural reentrance that has no counterpart in the dynamics. Hence, while the maximum of the radial distribution function displays a nonmonotonic behavior with increasing ζ, the dynamics, quantified by the microgels' mean-squared displacement, always slows down. This behavior, at odds with the simple Hertzian model, can be described by a phenomenological multi-Hertzian model, which takes into account the enhanced internal stiffness of the core. However, also this model fails when deformation enters into play, whereby more realistic many-body models are required. Thanks to our analysis, we are able to unveil the key physical mechanisms, shrinking and deformation, giving rise to the structural reentrance that holds up to very large packing fractions. We further identify key similarities and differences between neutral and charged microgels, for which we detect at high enough ζ the fusion of charged shells, previously invoked to explain key experimental findings, and responsible for the structural reentrance. Overall, our study establishes a powerful framework to uncover the physics of microgel suspensions, paving the way to tackle different regimes, e.g., high temperature, and internal architectures, such as for hollow and ultralow-cross-linked microgels, where experimental evidence is still limited.

en: Numerical study of neutral and charged microgel suspensions: from single-particle to collective behavior

collective-behavior

display_name: collective-behavior

elasticity

display_name: elasticity

microgels

display_name: microgels


en: Simulations of condensed matter systems at the hybrid density functional theory (DFT) level  pose significant computational challenges. The elevated costs arise from the non-local nature of the Hartree-Fock exchange (HFX) in conjunction with the necessity to approach the thermodynamic limit (TDL). In this work, we address these issues with the development of a new efficient method for the calculation of HFX in periodic systems, employing k-point sampling. We rely on a local atom-specific resolution-of-the-identity scheme, the use of atom-centered Gaussian type orbitals (GTOs), and the truncation of the Coulomb interaction to limit computational complexity. Our real-space approach exhibits a scaling that is  at worst linear with the number of k-points.  Issues related to basis set diffuseness are effectively addressed through the auxiliary density matrix method (ADMM). We report the implementation in the CP2K software package, as well as accuracy and performance benchmarks. The method demonstrates excellent agreement with equivalent Gamma-point supercell calculations in terms of relative energies and nuclear gradients. Good strong and weak scaling performances, as well as GPU acceleration, make this implementation a promising candidate for high-performance computing.

en: Efficient periodic resolution-of-the-identity Hartree-Fock exchange method with k-point sampling and Gaussian basis sets

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).

auxiliary-density-matrix-method

display_name: auxiliary-density-matrix-method

high-performance-computing

display_name: high-performance-computing

hybrid-dft

display_name: hybrid-dft

k-point-sampling

display_name: k-point-sampling

method-development

display_name: method-development

periodic-hartree-fock

display_name: periodic-hartree-fock


en: The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation of experimentally observable material properties such as optical absorption and electrical conductivity. We discuss the challenges inherent in the construction of a machine-learning (ML) framework aimed at predicting the DOS as a combination of local contributions that depend in turn on the geometric configuration of neighbors around each atom, using quasiparticle energy levels from density functional theory as training data. We present a challenging case study that includes configurations of silicon spanning a broad set of thermodynamic conditions, ranging from bulk structures to clusters and from semiconducting to metallic behavior. We compare different approaches to represent the DOS, and the accuracy of predicting quantities such as the Fermi level, the electron density at the Fermi level, or the band energy, either directly or as a side product of the evaluation of the DOS. We find that the performance of the model depends crucially on the resolution chosen to smooth the DOS and that there is a tradeoff to be made between the systematic error associated with the smoothing and the error in the ML model for a specific structure. We find however that the errors are not strongly correlated among similar structures, and so the average DOS over an ensemble of configurations is in very good agreement with the reference electronic structure calculations, despite the large nominal error on individual configurations. We demonstrate the usefulness of this approach by computing the density of states of a large amorphous silicon sample, for which it would be prohibitively expensive to compute the DOS by direct electronic structure calculations and show how the atom-centered decomposition of the DOS that is obtained through our model can be used to extract physical insights into the connections between structural and electronic features.

en: Learning the electronic density of states in condensed matter

materialscloud

en: Materials Cloud

cosmo-epfl

display_name: cosmo-epfl

marvel

display_name: marvel

snsf

display_name: snsf


en: Prismatic slip in magnesium at temperatures T ≲ 150 K occurs at ∼ 100 MPa independent of temperature, and jerky flow due to large prismatic dislocation glide distances is observed; this athermal regime is not understood. In contrast, the behavior at T ≳ 150 K is understood to be governed by a thermally-activated double-cross-slip of the stable basal screw dislocation through an unstable or weakly metastable prism screw configuration and back to the basal screw. Here, a range of neural network potentials (NNPs) that are very similar for many properties of Mg including the basal-prism-basal cross-slip path and pro- cess, are shown to have an instability in prism slip at a potential-dependent critical stress. One NNP, NNP-77, has a critical instability stress in good agreement with experiments and also has basal-prism-basal transition path energies in very good agreement with DFT results, making it an excellent potential for understanding Mg prism slip. Full 3d simulations of the expansion of a prismatic loop using NNP-77 then also show a transition from cross-slip onto the basal plane at low stresses to prismatic loop expansion with no cross- slip at higher stresses, consistent with in-situ TEM observations. These results reveal (i) the origin and prediction of the observed unstable low-T prismatic slip in Mg and (ii) the critical use of machine-learning potentials to guide discovery and understanding of new important metallurgical behavior.

en: A low-temperature prismatic slip instability in Mg understood using machine learning potentials

envi

en: Environment

magnesium

display_name: magnesium

minimum-energy-path

display_name: minimum-energy-path

neural-network-potential

display_name: neural-network-potential

prismatic-slip

display_name: prismatic-slip


en: We present an approach for the calculation of the Z2 topological invariant in non-crystalline two-dimensional quantum spin Hall insulators. While topological invariants were originally mathematically introduced for crystalline periodic systems, and crucially hinge on tracking the evolution of occupied states through the Brillouin zone, the introduction of disorder or dynamical effects can break the translational symmetry and imply the use of larger simulation cells, where the k-point sampling is typically reduced to the single Γ-point. Here, we introduce a single-point formula for the spin Chern number that enables to adopt the supercell framework, where a single Hamiltonian diagonalisation is performed. Our single-point approach allows to calculate the spin Chern number even when the spin operator does not commute with the Hamiltonian, as in the presence of Rashba spin-orbit coupling. This archive entry contains the results of the single-point calculations of the topological invariant on the tight-binding Kane-Mele model for large supercells (up to 7200 sites). Convergence tests as function of the supercell size are reported, both in the pristine case and in presence of Anderson disorder. Single-point calculations of the spin Chern number are carried out over the entire phase diagram of the Kane-Mele model. The study of topological phase transitions due to disorder is performed in terms of single-point spin Chern number by averaging over several realisations of the Anderson disorder in the supercell.

en: Single-point spin Chern number in a supercell framework

anderson-disorder

display_name: anderson-disorder

kane-mele-model

display_name: kane-mele-model

spin-chern-number

display_name: spin-chern-number

supercell-framework

display_name: supercell-framework

topological-insulators

display_name: topological-insulators


en: Low-crosslinked polymer networks have recently been found to behave auxetically when subjected to small tensions, that is, their Poisson's ratio ν becomes negative. In addition, for specific state points, numerical simulations revealed that diamond-like networks reach the limit of mechanical stability, exhibiting values of ν = −1, a condition that we define as hyper-auxeticity. This behavior is interesting per se for its consequences in materials science but is also appealing for fundamental physics because the mechanical instability is accompanied by evidence of criticality. In this work, we deepen our understanding of this phenomenon by performing a large set of equilibrium and stress–strain simulations in combination with phenomenological elasticity theory. The two approaches are found to be in good agreement, confirming the above results. We also extend our investigations to disordered polymer networks and find that the hyper-auxetic behavior also holds in this case, still manifesting a similar critical-like behavior as in the diamond one. Finally, we highlight the role of the number density, which is found to be a relevant control parameter determining the elastic properties of the system. The validity of the results under disordered conditions paves the way for an experimental investigation of this phenomenon in real systems, such as hydrogels.

en: Auxetic polymer networks: The role of crosslinking, density, and disorder

auxetic-materials

display_name: auxetic-materials

elasticity

display_name: elasticity

hydrogels

display_name: hydrogels


en: Comprehending the structure and dynamics of water is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While reported works show that the ab-initio molecular dynamics (AIMD) can accu- rately portray water's structure, the artificial high temperature (AHT) from 120K to 30K is needed to mimic the quantum nature of hydrogen-bond network from GGA, metaGGA to hybrid functionals. The AHT proves to be an inadequate approach for systems involving aqueous multiphase mixtures, such as water-solid interfaces and aque- ous solutions. This is due to the activation of additional phonons in other phases, which can lead to an overestimation of the dynamics for nearby water molecules. In this work, we find the regularized SCAN (rSCAN) functional can well capture both the structure and dynamics of liquid water at ambient conditions without AHT. Moreover, rSCAN can well match the experimental results of hydration structures for alkali, alkali earth and halide ions. We anticipate that the versatile and accurate rSCAN functional will emerge as a key tool based on ab-initio simulation for investigating chemical processes in aqueous environments.

en: Ab-initio simulation of liquid water without artificial high temperature

aimd

display_name: aimd

density-functional-theory

display_name: density-functional-theory

machine-learning-potential

display_name: machine-learning-potential

metagga

display_name: metagga

water

display_name: water


en:
Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when considering charged adsorbates owing to long-range electrostatic interactions in the in-plane and normal directions. Here, we derive an analytical correction to obtain the energy profiles of individual charged adsorbates on metallic surfaces from finite-cell calculations in periodic boundary conditions. The method is illustrated by calculating the adsorption energy profiles of Li+, Na+, and K+ on graphite from first-principles, highlighting the very slow convergence with system size of the periodic calculations and the need to correctly recover the infinite limit.
In this record, we provide the generic input file used to generate the calculated energies of Fig. 4.

en: Charged adsorbates on metallic surfaces from periodic to open boundary conditions

charged-defects

display_name: charged-defects

dft

display_name: dft

electrochemistry

display_name: electrochemistry

surface--interface

display_name: surface--interface


en: Isostructural metal-organic frameworks (MOFs), namely MFU-4 and MFU-4-Br, in which the pore apertures are defined by anionic side ligands (Cl− and Br−, respectively), were synthesized and loaded with noble gases. By selecting the type of side ligand, one can fine-tune the pore aperture size, allowing for precise regulation of the entry and release of gas guests. In this study, we conducted experiments to examine gas loading and release using krypton and xenon as model gases, and we complemented our findings with computational modeling. Remarkably, the loaded gas guests remained trapped inside the pores even after being exposed to air under ambient conditions for extended periods, in some cases for up to several weeks. Therefore, we focused on determining the energy barrier preventing gas release using both theoretical and experimental methods. The results were compared in relation to the types of hosts and guests, providing valuable insights into the gas trapping process in MOFs, as well as programmed gas release in air under ambient conditions. Furthermore, the crystal structure of MFU-4-Br was elucidated using the three-dimensional electron diffraction (3DED) technique, and the bulk purity of the sample was subsequently verified through Rietveld refinement. The data in this record are supplementary data to the manuscript with DOI 10.26434/chemrxiv-2024-vb8pj.

en: Experimental and Theoretical Insights on Gas Trapping in MOFs: A Case Study with Noble Gases and MFU-4 Type MOFs

computational-modeling

display_name: computational-modeling

crystal-engineering

display_name: crystal-engineering

electron-diffraction

display_name: electron-diffraction

gas-storage

display_name: gas-storage

metal-organic-framework

display_name: metal-organic-framework


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

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).

confidence-interval

display_name: confidence-interval

laplace-approximation

display_name: laplace-approximation

machine-learning

display_name: machine-learning

neural-networks

display_name: neural-networks

neural-tangent-kernel

display_name: neural-tangent-kernel

prediction-rigidity

display_name: prediction-rigidity

regressors

display_name: regressors

uncertainty-quantification

display_name: uncertainty-quantification


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

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

charge-density-waves

display_name: charge-density-waves

marie-curie-fellowship

display_name: marie-curie-fellowship

stacking-order

display_name: stacking-order

transition-metal-dichalcogenides

display_name: transition-metal-dichalcogenides


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

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

materialscloud

en: Materials Cloud

band-alignments

display_name: band-alignments

epitaxial-interfaces

display_name: epitaxial-interfaces

gw-calculations

display_name: gw-calculations


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

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

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

envi

en: Environment

activated-carbon

display_name: activated-carbon

dft

display_name: dft

pfas

display_name: pfas


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

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

amorphous-oxide

display_name: amorphous-oxide

atomic-layer-deposition-ald

display_name: atomic-layer-deposition-ald

auger-parameter

display_name: auger-parameter

density-functional-theory-dft

display_name: density-functional-theory-dft

electrostatic-modeling

display_name: electrostatic-modeling

hydrogen

display_name: hydrogen

molecular-dynamics-md

display_name: molecular-dynamics-md

x-ray-photoelectron-spectroscopy-xps

display_name: x-ray-photoelectron-spectroscopy-xps


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

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

chalcogenide-perovskite

display_name: chalcogenide-perovskite

electron-phonon-coupling

display_name: electron-phonon-coupling

optoelectronic

display_name: optoelectronic

raman-spectroscopy

display_name: raman-spectroscopy


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

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

condensed-matter-physics

display_name: condensed-matter-physics

first-principles-simulations

display_name: first-principles-simulations

heisenberg-model

display_name: heisenberg-model

magnetism

display_name: magnetism

paramagnetism

display_name: paramagnetism

special-quasi-random-structures

display_name: special-quasi-random-structures

spin-fluctuations

display_name: spin-fluctuations


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

en: Carrier mobilities and electron-phonon interactions beyond DFT

beyond-dft-methods

display_name: beyond-dft-methods

boltzmann-transport-equation

display_name: boltzmann-transport-equation

koopmans-functional

display_name: koopmans-functional

snsf

display_name: snsf


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

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

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).

dftu

display_name: dftu

four-state-mapping-analysis

display_name: four-state-mapping-analysis

heisenberg-j

display_name: heisenberg-j

linear-spin-wave-theory

display_name: linear-spin-wave-theory

magnetic-force-theorem

display_name: magnetic-force-theorem

magnon-dispersion

display_name: magnon-dispersion

magnons

display_name: magnons

mno

display_name: mno

nio

display_name: nio

quantum-espresso

display_name: quantum-espresso

spin-waves

display_name: spin-waves


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

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

coarse-graining

display_name: coarse-graining

model-resolution

display_name: model-resolution

molecular-dynamics

display_name: molecular-dynamics