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.
252
datasets available to search
ShareScore release 0.9.0
Dataset results
252 results for “Atomic data”
Data from "Quantitative determination of atomic buckling of silicene by atomic force microscopy"
<p>Data From the publication "Quantitative determination of atomic buckling of silicene by atomic force microscopy"</p>
HERFD-XANES and vtc-XES data acquired during CO2RR conditions for Ni single atom catalysts
<p>HERFD-XANES and vtc-XES data (.h5 files) relative to the pubblication: "Unveiling the Adsorbate Configurations in Ni Single Atom Catalysts during CO2 Electrocatalytic reduction using Operando XAS, XES and Machine Learning".</p>
Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1$_0$ FeNi."
<p>Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1$_0$ FeNi", published in npj Comput. Mater. <strong>10</strong> 272 (2024).</p> <p>Version 2 contains additional results relating to Ni-rich systems.</p> <p>Version 3 contains data relating to vibrational considerations for the A1-L1$_0$ transition in equiatomic FeNi.</p> <p>Version 4 contains date pertaining to the Curie temperatures of the disordered, partially ordered, and fully ordered alloys considered in this work.</p>
Computed data for the paper "Deciphering Faujasite Zeolite Dealumination at the Atomic Scale" by Z. Wang, T. Jarrin, [...], G. Pirngruber, C. Chizallet, A. Lesage, https://doi.org/10.1021/acscatal.4c03036
<p>The presented data correspond to NMR calculations done with the VASP code, for models of zeolite faujasite (bulk and external surfaces, possibly with defects), silica, and amorphous silica-alumina surfaces. For details on the format of the files, see https://www.vasp.at/wiki/index.php/The_VASP_Manual. </p> <p>The date correspond to the following paper: <span><em>ACS Catal.</em></span> <span>2024</span><span>, 14</span><span>, 24</span><span>, 18442–18456,</span> https://doi.org/10.1021/acscatal.4c03036 </p>
Code and Data for Sturm and Silva (2024) A nudge to the truth: atom conservation as a hard constraint in models of atmospheric composition using an uncertainty-weighted correction
<p>This record contains the Julia photochemical model (https://doi.org/10.5281/zenodo.13385541) output in csv format used for training XGBoost in ProjectionConservationRF.py to emulate ozone photochemical formation. Nonphysical predictions that violate conservation of atoms are corrected using a closed-form, constrained least-squares approach that factors in uncertainty and scale using species-level weights. The file ozoneNOx_visualization.py contains an example and visualization for a smaller system, the primary photolytic cycle from which the Leighton relationship can be derived.</p> <p>The corresponding preprint is available here: <a href="https://doi.org/10.48550/arXiv.2408.16109">https://doi.org/10.48550/arXiv.2408.16109</a></p>
Simulation data associated to the manuscript "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions"
<p>Contains input files used to perform the simulations of the article:</p> <p>Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions</p> <p>Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy de Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne and Alexis Grimaud<br> *ChemRxiv*, 2022</p> <p>https://doi.org/ 10.26434/chemrxiv-2022-wjsbs-v2</p> <p>Each folder contains 2 input files for MetalWalls, which is available [here](https://gitlab.com/ampere2/metalwalls). The corresponding systems are the following:</p> <ul> <li>Bulk liquids: <ul> <li>Acetonitrile - water - LiClO4</li> <li>Acetonitrile - water - LiClO4 with cyclooctene</li> <li>Acetonitrile - water - TBAClO4</li> <li>Acetonitrile - water - TBAClO4 with cyclooctene</li> </ul> </li> <li>Liquids in contact with gold electrodes: <ul> <li>Acetonitrile - water - LiClO4</li> <li>Acetonitrile - water - LiClO4 with cyclooctene</li> <li>Acetonitrile - water - TBAClO4</li> <li>Acetonitrile - water - TBAClO4 with cyclooctene</li> </ul> </li> </ul>
Photon bound state dynamics from a single artificial atom: Source Data
<p>Source Data for figures in main manuscript of <strong>Tomm, N., Mahmoodian, S., et al., <em>Photon bound state dynamics from a single artificial atom</em></strong>.</p>
Data Set "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis"
<p>This data set accompanies the publication "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis" by Felix Brandt and Christoph R. Jacob (TU Braunschweig, Germany) </p> <p>It contains the following files:</p> <p>- PDB files of the reactant and product starting structure</p> <p>- modified AMBER95 force field file</p> <p>- AMS fragment files for the ligands and ions</p> <p>- AMS input files for all geometry optimizations and single point calculations</p>
Stability of iridium single atoms on Fe3O4(001) in the mbar pressure range - Published and reference data
<p>Collection of data used in the publication in title, sorted for different conditions and pressures. Baselines included for pristine Fe3O4(001), in addition to Ir1-deposited surfaces.</p>
Supplementary data for "Critically Evaluated Atomic Data for Au IV Spectrum"
<p>Transition data for computing opacity of Au IV in the kilonova ejecta have been provided. These files are a part of the article, "Critically Evaluated Atomic Data for Au IV Spectrum" submitted to ApJS journal. The files named as "Au4_Levels_Opacity.txt" and "Au4_Lin_Opacity.txt" describe the energy levels of Au IV spectrum and its radiative line parameters for E1-type of transitions, respectively.</p>
Data from: Evolution of Large Aβ16-22 Aggregates at Atomic Details and Potential of Mean force Associated to Peptide Unbinding and Fragmentation Events
<p>This data accompanies the paper entitled <em>Evolution of Large Aβ16-22 Aggregates at Atomic Details and Potential of Mean force Associated to Peptide Unbinding and Fragmentation Events</em></p> <p>The zip archive contains the results of molecular dynamics simulations of the 2 systems investigated in the paper: the first one with 139 <em>Aβ16-22 </em><em>peptides, the second one with 106 peptides.</em><em> </em>Each system has been simulated at 300 K. Starting configurations of the peptides are provided for all the systems in GRO Gromos87 format. Trajectories with the positions of the peptides every 100 ps are provided for all the systems in XTC gromacs format. For system 1 we also provide XTC trajectories for all the replicas of the REST2 simulation.</p>
Atomic-scale polarization switching in wurtzite ferroelectrics - dDPC data
<p>Scanning transmission electron microscopy images in differenciated differential phase contrast (dDPC) mode for Al<sub>1-x</sub>B<sub>x</sub>N with x= 0 and 0.06. </p> <p>dDPC_AlN0 correspond to pure AlN</p> <p>dDPC_AlBN6 and dDPC_AlBN6_Cycled correspond to Al<sub>0.94</sub>B<sub>0.06</sub>N before and after waking up. </p>
Atomic-scale polarization switching in wurtzite ferroelectrics - DFT data
<p>Data and models include structure files, nudged-elastic-band input/output files, plots, and GIF files of the polarization reversal for AlN and (Al,B)N. </p>
Data and Code for "Topological atom-optics and beyond with knotted quantum wave functions"
<p>This folder contains data files and Mathematica 12 Student Edition files for processing the data files and generating figures for the paper “<em>Topological atom optics and beyond with knotted quantum wavefunctions</em>”, authored by M. Jayaseelan, J. D. Murphree, J. T. Schultz, J. Ruostekoski, and N. P. Bigelow.</p> <p> </p> <ol> <li>Folder “Data_Only” contains *.csv and *.SPE files for each of the following magnetic phases: <ul> <li> <ol> <li>Polar</li> <li>Cyclic</li> <li>Biaxial Nematic</li> </ol> </li> </ul> </li> <li>Folder Fig2_Polar_code contains <ul> <li> <ol> <li>Data for the Polar magnetic phase (duplicated from Data_Only folder): etau.SPE and e.csv</li> <li>e_imGData, e_imGDataC, e_imLGData, e_imLGDataC: *.csv files that are output as intermediate data processing steps.</li> <li>Fig2_KnotsAtomsPolar_v2.nb: Mathematica file that produces the figures for Fig. 2</li> </ol> </li> </ul> </li> <li>Folder Fig3_Cyclic_code contains <ul> <li> <ol> <li>Data for the Cyclic magnetic phase (duplicated from Data_Only folder): lor_atau.SPE and lor_a_tau.csv</li> <li>lor_a_imGData, lor_a_imG0Data, lor_a_imLGData: *.csv files that are output as intermediate data processing steps.</li> <li>Fig3_KnotsAtomsCyclic_v2.nb: Mathematica file that produces the figures for Fig. 3</li> </ol> </li> </ul> </li> <li>Folder Fig4_Cyclic_code contains <ul> <li> <ol> <li>Fig4_KnotsAtomsCyclic_v2.nb: Mathematica file that produces the figures for Fig. 4</li> </ol> </li> </ul> </li> <li>Folder Fig5_BN_code contains <ul> <li> <ol> <li>Data for the BN magnetic phase (duplicated from Data_Only folder): sk_ltau.SPE and sk_l.csv</li> <li>sk_l_imGData, sk_l_imLGData: *.csv files that are output as intermediate data processing steps.</li> <li>Fig5_KnotsAtomsBN_v2.nb: Mathematica file that produces the figures for Fig. 5</li> </ol> </li> </ul> </li> <li>Folder Fig6_Fig7_BN_code contains <ul> <li> <ol> <li>Fig6_Fig7_KnotsAtomsBN_v2.nb: Mathematica file that produces the figures for Fig. 6 and Fig.7</li> </ol> </li> </ul> </li> </ol>
Data for Local atomic stacking and symmetry in twisted graphene trilayers
<p>Data for <a href="https://arxiv.org/abs/2303.09662">Local atomic stacking and symmetry in twisted graphene trilayers</a></p> <p>Please refer to <a href="https://github.com/bediakolab/bediakolab_scripts">bediakolab_scripts</a> (relevant code in TrilayerTEM) and <a href="https://github.com/bediakolab/pyInterferometry">pyInterferometry</a>. </p> <p>key.txt contains further information regarding format and labeling of this data. </p>
Data to our paper "Enhancing Photocatalysis: Understanding the Mechanistic Diversity in Photocatalysts Modified with Single-Atom Catalytic Sites"
<p>Data to our paper "Enhancing Photocatalysis: Understanding the Mechanistic Diversity in Photocatalysts Modified with Single-Atom Catalytic Sites"</p>
Data from: All-atom molecular dynamics simulation and rate calculation for norepinephrine binding beta adrenergic receptor
Open the record for dataset details and reuse information.
Data from: High-throughput computational screening of bioinspired dual atom alloys for CO2 activation
Open the record for dataset details and reuse information.
Supplemental data and figures behind: Atomic-scale element and isotopic investigation of 25Mg-rich stardust from a H-burning supernova
Open the record for dataset details and reuse information.
Data from: Approaching the standard quantum limit of a Rydberg-atom microwave electrometer
Open the record for dataset details and reuse information.
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.