Materials Cloud

A publishing body on Switzerland’s national open data portal.

Datasets

1,161

Files

5,431

Last updated

2026-08-26

Country

Switzerland

Subjects

Environment1,161

Datasets can carry more than one subject, so these may sum past the total.

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Datasets (100 of 1,161)

The most recently updated are listed. This is a sample, not the full catalogue.

This catalogue publishes no address for its individual dataset records, so these titles are not links. Search for them on https://ckan.opendata.swiss/api/3/action.

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
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Free-Energy Surface Prediction by Flying Gaussian Method: Numerical Proof
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Barcodes for nanoporous materials
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Mapping uncharted territory in ice from zeolite networks to ice structures
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Simulating the ghost: quantum dynamics of the solvated electron
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Toward GW Calculations on Thousands of Atoms
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A deep learning dataset for metal multiaxial fatigue life prediction
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Li₄₋ₓGe₁₋ₓPₓO₄, a potential solid-state electrolyte for all-oxide microbatteries
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The complex non-collinear magnetic orderings in Ba2YOsO6: A new approach to tuning spin-lattice interactions and controlling magnetic orderings in frustrated complex oxides
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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications
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The geometric blueprint of perovskites
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Capturing chemical intuition in synthesis of metal-organic frameworks
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Approximation of Collective Variables by anncolvar
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The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials (Data Download)
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Reducing the Number of Mean-Square Deviation Calculations with Floating Close Structure in Metadynamics
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Generating carbon schwarzites via zeolite-templating
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Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts
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A Cannibalistic Approach to Grand Canonical Crystal Growth
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Calculation and interpretation of classical turning surfaces in solids
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Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)
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Kinetic Pathways of Ionic Transport in Fast Charging Lithium Titanate
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Temperature Dependence of Homogeneous Nucleation in Ice
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Double helix PBDT polymer - Submitted manuscript, simulations and other source data
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Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds
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Ab initio thermodynamics of liquid and solid water: supplemental materials
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High-throughput calculations of catalytic properties of bimetallic alloy surfaces
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Dopant discovery in cuprous iodide
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EAM potential for Hf-Nb-Ta-Zr high-entropy alloy
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On-surface synthesis of super-heptazethrene
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Special quasi-random structures for the 6-component high entropy alloys
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Charge separation and charge carrier mobility in photocatalytic metal-organic frameworks
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Amphiphilic Peptide Binding on Crystalline vs. Amorphous Silica from Molecular Dynamics Simulations
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Incorporating long-range physics in atomic-scale machine learning
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Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β-Ga2O3
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Magnetoresistance from Fermi surface topology
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Automated high-throughput Wannierisation
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Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings
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Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks
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DFT+DMFT study of oxygen vacancies in a Mott insulator
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Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting
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Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface
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Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals
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Highly anisotropic interlayer magnetoresitance in ZrSiS nodal-line Dirac semimetal
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Valley-Engineering Mobilities in Two-Dimensional Materials
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Medium-range structure of vitreous SiO2
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Transferable Machine-Learning Model of the Electron Density
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Observation of Weyl Nodes in Robust Type-II Weyl Semimetal WP2
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Calculation of phase diagrams in the multithermal-multibaric ensemble
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Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains
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A New Kind of Atlas of Zeolite Building Blocks
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Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2
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Large-cavity coronoids with different inner and outer edge structures
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Ab initio electronic structure of liquid water: Molecular dynamics snapshots
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Improving collective variables: The case of crystallization
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Energetics of the coupled electronic–structural transition in the rare-earth nickelates
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Dictionary of 140k GDB and ZINC derived AMONs
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Gaussian Approximation Potentials for iron from extended first-principles database (Data Download)
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High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas
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Enhanced sampling of transition states
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Mail-order metal-organic frameworks (MOFs): designing isoreticular MOF-5 analogues comprising commercially available organic molecules
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Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases
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TuTraST data for methane diffusion in IZA structures
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A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency
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Optical imaging and spectroscopy of atomically precise armchair graphene nanoribbons
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Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen
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Second-harmonic generation tensors from high-throughput density-functional perturbation theory
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High-throughput computational screening for solid-state Li-ion conductors
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The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study
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Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression
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Pure Magnesium DFT calculations for interatomic potential fitting
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Stress-dependence of generalized stacking fault energies: a DFT study
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Tailoring Bond Topologies in Open-Shell Graphene Nanostructures
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AENET-LAMMPS and AENET-TINKER: interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials
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High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor
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Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
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Design rules for interconnects based on graphene nanoribbon junctions
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Relative Stability of Near-Surface Oxygen Vacancies at the CeO2 (111) Surface upon Zirconium Doping
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Local electronic descriptors for solute-defect interactions in bcc refractory metals
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Making the best of a bad situation: a multiscale approach to free energy calculation
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Relative abundance of Z2 topological order in exfoliable two-dimensional insulators
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Mining the C-C Cross-Coupling Genome using Machine Learning
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Multithermal-multibaric molecular simulations from a variational principle
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Learning the energy curvature versus particle number in approximate density functionals
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MgTa2N3: A reference Dirac semimetal
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A unified approach to enhanced sampling
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Efficient Kr/Xe separation from triangular g-C3N4 nanopores: density-functional theory calculations benchmarked with random phase approximation
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Linear and quadratic magnetoresistance in the semimetal SiP2
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Detecting electron-phonon coupling during photoinduced phase transition
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Pushing the limits of the donor-acceptor copolymer strategy for intramolecular singlet fission
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Electronic structure of water from Koopmans-compliant functionals
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Enhancing sub-bandgap external quantum efficiency by photomultiplication for narrowband organic near-infrared photodetectors
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Evaluation of photocatalysts for water splitting through combined analysis of surface coverage and energy-level alignment
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Atomic structures of semiconductor surfaces
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Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
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Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery
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MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces
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Learning the exciton properties of azo-dyes
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Few layer 2D pnictogens catalyze the alkylation of soft nucleophiles with esters.
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Moiré Flat Bands in Twisted Double Bilayer Graphene
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Chemical Shifts in Molecular Solids by Machine Learning Datasets
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