OPTIMADE provider "Materials Cloud" (id:
Short description: A platform for Open Science built for seamless sharing of resources in computational materials science
Index Meta-Database URL:
Databases served by this provider
2D Structures (
2dstructures)Two-dimensional (2D) materials from high-throughput computational exfoliation of experimentally known compounds.
2D topological insulators (
2dtopo)Quantum spin Hall insulator (QSHI) candidates through DFT band structure calculations of a database with 1825 compounds.
CURATED covalent organic frameworks database (
curated-cofs)Database of experimentally reported Covalent-Organic Frameworks (COFs), provided with DFT-optimized geometry and DDEC partial charges for molecular simulations.
Solid-state Li-ion conductors. (
li-ion-conductors)High-throughput computational screening study for solid-state Li-ion conductors.
Materials Cloud three-dimensional crystals database (
mc3d-structures)Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimantal databases MPDS, COD, and ICSD.
OPTIMADE Sample Database (
optimade-sample)Database with example structures for OPTIMADE tests.
Pyrene MOFs (
pyrene-mofs)Pyrene Metal Organic Frameworks (MOFs).
Validation results of an automated protocol for generating maximally-localized Wannier functions in a high-throughput framework.
It contains data generated from the testing protocol of the standard solid-state pseudopotentials library.
SrTiO3-CeO2 interfaces (
stoceriaitf)Refining random structure searching results of SrTiO3-CeO2 interfaces, and exploring how it can affect ionic conduction. Candidate structures of the DFT validation calculations.
Tail-corrections in molecular simulations for adsorption of gasses in a diverse set of nanoporous crystalline materials (zeolites, Covalent Organic Framworks (COFs), and Metal Organic Frameworks (MOFs)).
Three-dimensional crystals database (
threedd)Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimantal databases MPDS, COD, and ICSD.
Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3 (
tin-antimony-sulfoiodide)Structural, dynamic and electronic characterisation of a novel mixed-metal chalcohalide revealing hidden symmetry breaking and spontaneous polarisation.