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The repository comprises 1,500 small organic molecules with consistently computed vertical excited-state properties obtained using state-averaged complete active space self-consistent field (SA-CASSCF) and strongly contracted N-electron valence state second-order perturbation theory (SC-NEVPT2). The dataset focuses on systems where single-reference approaches (e.g. TD-DFT) are known to fail, including molecules exhibiting strong static correlation and inverted singlet-triplet gaps.", "base_url": "https://index.psdi.ac.uk/optimade/benchmarkset1500", "homepage": "https://data-collections.psdi.ac.uk/communities/benchmarkset1500", "link_type": "child" } }, { "id" : "biosimdb", "type" : "links", "attributes" : { "name": "Biomolecular Simulations Database", "description": "Topology, trajectory, and AiiDA data provenance files from molecular dynamics simulations of biomolecules are stored in a repository specifically designed for their preservation and accessibility.", "base_url": "https://index.psdi.ac.uk/optimade/biosimdb", "homepage": "https://resources.psdi.ac.uk/data/bc930fa5-63da-4707-80f8-3c642960796a", "link_type": "child" } }, { "id" : "cathub-datasets", "type" : "links", "attributes" : { "name": "Catalysis Data Infrastructure (CDI) Data Objects", "description": "The Catalysis Data Infrastructure (CDI) Data Objects resource provides access to the UK Catalysis Hub (UKCH) published data objects that support research outputs. Through the CDI Portal and the PSDI Cross Data Search, users can search, explore, and reuse these data resources. In the Catalysis Data Infrastructure (CDI) knowledge graph, data objects are linked with researchers, institutions, publications, and research themes, fostering data discovery, highlighting collaborations, and supporting analysis of data-driven research. 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The linking enhances publication discovery, displays research relationships, and supports insight into research activity. CDI Publications can be expanded to include domain-specific indexes about chemicals, materials, and analysis methods.", "base_url": "https://index.psdi.ac.uk/optimade/cathub-publications", "homepage": "https://resources.psdi.ac.uk/data/caca6b34-2c2a-41ab-a1b3-2b789cc76421", "link_type": "child" } }, { "id" : "chemotion", "type" : "links", "attributes" : { "name": "Chemotion Repository", "description": "The Chemotion Repository is an open repository of well-structured and machine-readable chemical data created by the Karlsruhe Institute of Technology. The focus of the repository is synthetic and analytical chemistry data. It includes data pertaining to reactions, molecules and physical samples. 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Additionally, the MLIP models can be directly applied in modeling tasks, enabling broader exploration and advancements in research.", "base_url": "https://index.psdi.ac.uk/optimade/data-to-knowledge", "homepage": "https://resources.psdi.ac.uk/data/771d2ae4-7f19-4258-b144-dc212cef6e43", "link_type": "child" } }, { "id" : "pchprop", "type" : "links", "attributes" : { "name": "Physical Chemistry Properties Data Collection", "description": "This collection of datasets focuses on solubility-related information, including boiling points, Henry's law constants, LogS, melting points, and mole fractions. 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This ab initio data is useful for the community involved in computing magnetic properties of molecules due to the difficulty in accurate prediction. It provides access to computational results that are often time consuming to generate, giving researchers a consistent reference point for comparison, method testing, and reproducibility.", "base_url": "https://index.psdi.ac.uk/optimade/simpnmr-db", "homepage": "https://resources.psdi.ac.uk/data/37ddb0ce-30ab-4928-a1c2-35f719470137", "link_type": "child" } }, { "id" : "stfc-open", "type" : "links", "attributes" : { "name": "STFC Open Data", "description": "STFC Open Data includes data and software records from STFC's experimental facilities, such as the ISIS Neutron and Muon Source and the Central Laser Facility. This data source also features long-tail data shared by researchers in the STFC eData institutional repository. 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