Optimade apps
e.g.
nelements=1
2D topological insulators
Quantum spin Hall insulator (QSHI) candidates through DFT band structure calculations.
Base URL:
https://aiida.materialscloud.org/2dtopo/optimade
alexandria
A dataset of 2.5m+ stable and metastable materials calculated with the PBE functional
Base URL:
https://alexandria.icams.rub.de/pbe
alexandria
A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals
Base URL:
https://alexandria.icams.rub.de/pbesol
MC Archive c8-gy
Z. Wang et al., Machine learning-accelerated discovery of Aâ‚‚BCâ‚‚ ternary electrides with diverse anionic electron densities, Materials Cloud Archive 2023.181 (2023) doi: 10.24435/materialscloud:c8-gy
Base URL:
https://optimade.materialscloud.org/archive/c8-gy
Computational materials repository (CMR)
CMR is a collection of materials repositories from different projects such as C2DB, QPOD and many more
Base URL:
https://cmr-optimade.fysik.dtu.dk
Crystallography Open Database
Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
Base URL:
https://www.crystallography.net/cod/optimade
CURATED covalent organic frameworks database
Database of experimentally reported Covalent-Organic Frameworks (COFs), provided with DFT-optimized geometry and DDEC partial charges for molecular simulations.
Base URL:
https://aiida.materialscloud.org/curated-cofs/optimade
JARVIS-DFT
JARVIS-DFT is a materials property repository focused on density functional theory (DFT) predictions of material properties, especially for crystalline materials.
Base URL:
https://jarvis.nist.gov/optimade/jarvisdft
MC2D - Materials Cloud two-dimensional crystals database
Two-dimensional (2D) materials from high-throughput computational exfoliation of experimentally known compounds.
Base URL:
https://aiida.materialscloud.org/mc2d/optimade
MC3D - Materials Cloud three-dimensional crystals database
Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimantal databases MPDS, COD, and ICSD.
Base URL:
https://aiida.materialscloud.org/mc3d/optimade
The Materials Project
The Materials Project OPTIMADE endpoint
Base URL:
https://optimade.materialsproject.org
Material-Property-Descriptor Database
Material-Property-Descriptor Database (MPDD) of atomic structures. Optimized for the high-throughput deployment of material featurizers and ML models. Maintained by Phases Research Lab (phaseslab.org) at The Pennsylvania State University
Base URL:
http://mpddoptimade.phaseslab.org
Materials Platform for Data Science
A highly curated Pauling File dataset based on ~0.5M publications and backing up Springer Materials, ICDD PDF, ASM APD, MedeA, Pearson Crystal Data, AtomWork Advanced, etc.
Base URL:
https://api.mpds.io
Material Properties Open Database (MPOD)
MPOD is a web-based, open access repository of quantitative information about the physical properties of crystalline materials.
Base URL:
http://mpod_optimade.cimav.edu.mx
Open Materials Database (omdb) production database
This is the main production version of the Open Materials Database
Base URL:
http://optimade.openmaterialsdb.se
OPTIMADE Sample Database
Database with example structures for OPTIMADE tests.
Base URL:
https://aiida.materialscloud.org/optimade-sample/optimade
Pyrene-based metal organic frameworks
Pyrene Metal Organic Frameworks (MOFs).
Base URL:
https://aiida.materialscloud.org/pyrene-mofs/optimade
Automated high-throughput Wannierisation
Validation results of an automated protocol for generating maximally-localized Wannier functions in a high-throughput framework.
Base URL:
https://aiida.materialscloud.org/autowannier/optimade
SrTiO3-CeO2 interfaces
Refining random structure searching results of SrTiO3-CeO2 interfaces, and exploring how it can affect ionic conduction. Candidate structures of the DFT validation calculations.
Base URL:
https://aiida.materialscloud.org/stoceriaitf/optimade
Applicability of tail-corrections in the molecular simulations of porous materials
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)).
Base URL:
https://aiida.materialscloud.org/tc-applicability/optimade
Theoretical Crystallography Open Database
Open-access collection of theoretically calculated or refined crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
Base URL:
https://www.crystallography.net/tcod/optimade
Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3
Structural, dynamic and electronic characterisation of a novel mixed-metal chalcohalide revealing hidden symmetry breaking and spontaneous polarisation.
Base URL:
https://aiida.materialscloud.org/tin-antimony-sulfoiodide/optimade
2DMatpedia
2DMatpedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches
Base URL:
http://optimade.2dmatpedia.org
MC Archive vg-ya
L. Kahle et al., High-throughput computational screening for solid-state Li-ion conductors, Materials Cloud Archive 2024.65 (2024) doi: 10.24435/materialscloud:vg-ya
Base URL:
https://optimade.materialscloud.org/archive/vg-ya