Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
13
datasets available to search
ShareScore release 0.9.0
Dataset results
13 results for “Structural Optimisation”
ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB.
<p>ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB.</p> <p>Data refers to structures generated with the paper published in MDPI Crystals 2021 article "Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes". Please cite this article if you use this data, many thanks. The article pre-print can be found here: https://www.preprints.org/manuscript/202109.0361/v1 but please cite the final published article.</p>
DFT optimised structure used for the paper "Cation Insertion to Break the Activity/Stability Relationship for Highly Active Oxygen Evolution Reaction Catalyst"
<p>DFT optimised structures used to calculate the OER activities in "Cation Insertion to Break the Activity/Stability Relationship for Highly Active Oxygen Evolution Reaction Catalyst". The structures are bundled in two databases, LiIrO3.db which contains all structures for alpha-LiIrO<sub>3</sub> and KLiIrO3-disordered.db which contains all the structures for the disordered Li<sub>0.75</sub>K<sub>0.25</sub>(H<sub>2</sub>O)<sub>0.50</sub>IrO<sub>3 </sub>structure. The structures can be retrieved using the Atomic Simulation Environment (ASE, https://wiki.fysik.dtu.dk/ase/index.html). The keywords 'ads' and 'surface' can be used to search the structure, e.g. surface='Z-step' and ads='*OOH' will give the structure with OOH adsorbed on the Z-step surface (see paper for details on the different surfaces).</p>
Raw data for "A Composite Bayesian Optimisation Framework for Material and Structural Design under Uncertainty"
<p>This dataset contains the raw data for the paper "A Composite Bayesian Optimisation Framework for Material and Structural Design under Uncertainty" (submitted) by R. P. Cardoso Coelho, A. F. Carvalho Alves, T. M. Nogueira Pires and F. M. Andrade Pires (INEGI and Faculty of Engineering of the University of Porto, Portugal).</p> <p> </p> <p>The data has been generated with the development branch of piglot - an open-source optimisation toolbox (https://github.com/CM2S/piglot). The numerical simulations have been conducted with both an in-house finite element solver (Links) and with the open-source SCA implementation CRATE (https://github.com/bessagroup/CRATE).</p>
Data from: Network structure and the optimisation of proximity-based association criteria
<ol> <li>Animal social network analysis (SNA) often uses proximity data obtained from automated tracking of individuals. Identifying associations based on proximity requires deciding on quantitative criteria such as the maximum distance or the longest time interval between visits of different individuals to still consider them associated. These quantitative criteria are not easily chosen based on <i>a priori</i> biological arguments alone.</li> <li>Here we propose a procedure for optimising proximity-based association criteria in SNA, whereby different spatial and temporal criteria are screened to determine which combination detects more network structure. If we assume that biologically-relevant associations among individuals are non-random, and that proximity data are mostly influenced by those associations, then it is logical to select criteria that minimise random associations and show the underlying network structure more clearly.</li> <li>We first used simulations to evaluate which of four simple descriptors of network structure remain unbiased (i.e., do not change directionally) when reducing the number of observations, since unbiased descriptors are necessary for comparing the structure of networks using different association criteria. Then, using two of those descriptors (coefficient of variation of the strength of associations, and network entropy), and empirical proximity data from automated tracking of common waxbills (<i>Estrilda astrild</i>) in a mesocosm environment, we found that the structure-based optimisation procedure selected the most biologically-relevant combination of spatial and temporal proximity criteria, in the sense that those criteria were also the best at distinguishing between previously known social sub-groups of individuals.</li> <li>These results indicate that, provided that the assumptions for structure-based optimisation are met, this procedure can find the most biologically-relevant association criteria. Thus, under the condition that proximity data are shaped by non-random social associations, and if using adequate descriptors of network structure, structure-based optimisation may be a useful tool for SNA, particularly when <i>a priori</i> biological arguments are insufficient to inform the choice of proximity-based association criteria.</li> </ol>
Data from: Network structure and the optimisation of proximity-based association criteria
Open the record for dataset details and reuse information.
Dataset: Chromatographic data for publication Exploration and optimisation of structure-activity relationships of newtriazole-based C-terminal Hsp90 inhibitors towards in vivoanticancer potency
<p>Bio-chromoatographic data caming from publication Exploration and optimisation of structure-activity relationships of new triazole-based C-terminal Hsp90 inhibitors towards in vivo anticancer potency</p>
DFT optimised structures of Ru(II)-based photocatalysts
<p>DFT optimised xyz structures of a series of [(N,N)<sub>2</sub>Ru(tpphz)RhCp<sup>*</sup>Cl]<sup>n+/-</sup> complexes, where the (N,N) ligand is varied ((N,N)= tbbpy, prbim, prbimOMe2, dmabim, bim). The optimised geometries of the singlet electronic ground state (S0), the triplet metal-to-ligand charge transfer (3MLCT) to the bridging ligand and the triplet metal centred state on the Ru centre (3MC) are provided, as well as the linear interpolated geometries connecting the 3MLCT and 3MC states.</p>
Stepped Care - Optimising Psycho-oncological Care Provision by Structured Screening and Diagnosis
ClinicalTrials.gov study NCT01859429. IPD Sharing: Not stated. Countries: 1. Publications: 4.
The RNA methyltransferase METTL8 installs m3C32 in mitochondrial tRNAsThr/Ser(UCN) to optimise tRNA structure and mitochondrial translation
GEO Series GSE185015. Homo sapiens. 2 samples. Type: Expression profiling by high throughput sequencing.
DFT optimised structures of a series of bichromophoric photosensitisers
<p>This dataset contains the DFT optimised xyz geometries of a series of bichromophoric photosensitisers where the metal corresponds to a Re(I)CO3Cl or a Pt(4-pentylphenylacetylide)2 core and the organic ligand is comprised of a 1,10-phenanthroline (phen) acceptor connected to a triphenylamine (TPA) donor via a variable bridging moiety (B). The bridging units explored are thiophene (thio), ethynyl (CC) and 1,2,3-triazole (trz). In the case of the thio and trz complexes, rotation of the bridging group means that rotamers are possible. Four rotamers were identified in both the ground state (S0) and the lowest triplet state (T1) and their structures provided. They are labelled A through D, where A corresponds to the lowest energy structure. The S0 rotamers of the thio-TPA ligand are also given. All structures were confirmed to be energetic minima via frequency calculations.</p>
RuCl optimised equilibrium structure
<p>All RuCl optimised equilibrium structurein cluding single ground state equilibrium structure as well as triplet MLCT,ILCT,LLCT equilibrium structures.</p>
Optimised Decrement Evoked Potential (DeEP) Mapping to Guide Ventricular Tachycardia (VT) Ablation in Patients With Structural Heart Disease VT
ClinicalTrials.gov study NCT06937983. IPD Sharing: YES. Countries: 1. Publications: 0.
The RNA methyltransferase METTL8 installs m3C32 in mitochondrial tRNAsThr/Ser(UCN) to optimise tRNA structure and mitochondrial translation
GEO Series GSE174448. Homo sapiens. 2 samples. Type: Other.
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.