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669
datasets available to search
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Dataset results
669 results for “ATOM”
Multistep screening of transition metal based homonuclear double atom catalysts to unravel the electronic origin of their activity and selectivity challenges for nitrogen reduction.
<p>We have uploaded input and output files of studied TM2@TCNQ catalysts and NRR intermediates</p>
Entanglement between two spatially separated atomic modes [Dataset]
<p>Entanglement between two spatially separated atomic modes [Dataset]</p>
NMR Data: Atomic Resolution Map of the solvent interactions driving SOD1 unfolding in CAPRIN1 condensates
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Mechanochemically-derived Fe atoms on defective boron nitride for stable propylene production
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Figure data for article "Fluctuation-induced Bistability of Fermionic Atoms Coupled to a Dissipative Cavity"
<p>The files contain the data depicted in the figures of the article "Fluctuation-induced Bistability of Fermionic Atoms Coupled to a Dissipative Cavity", arXiv:2409.16035 (2024)</p> <p>The format of the data and to which figure it corresponds is described in the file "read_me_metadata.txt".</p>
Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling
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Exploring the atomic-scale dynamics of Fe3O4(001) at catalytically relevant temperatures using FastSTM
<p>This dataset contains STM images and FastSTM movies of a bare Fe3O4(001) surface at elevated temperatures. We include the raw data, converted movies and log-files, which contain the parameters that have been used for FastSTM movie processing with the software PyfastSPM [1].</p> <p> </p> <p>[1] Briegel, K.D., Riccius, F., Filser, J., Bourgund, A., Spitzenpfeil, R., Panighel, M., Dri, C., Lechner, B.A.J., Esch, F., SoftwareX, 2023, 21, 101269.</p> <p> </p> <p> </p>
supported data for "A multi-detector helium atom microscope"
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Code and Data for Transfer Learning for Multi-material Classification of Transition Metal Dichalcogenides with Atomic Force Microscopy
<p>The data consists of atomic force microscopy (AFM) images of metal organic chemical deposition (MOCVD) grown transition metal dichalcogenides (TMDs), MoS2, WS2, WSe2, MoSe2, and Mo-WSe2, used for the results reported in the manuscript "Transfer Learning for Multi-material Classification of Transition Metal Dichalcogenides with Atomic Force Microscopy". The TMDs are grown at the Penn State's 2D crystal consortium (2DCC). The raw data is also available on the LiST (https://data.<br>2dccmip.org/Rut1mMC8u25M). The file names have the format: imageSNo_TMD_sampleLabel_sampleId_set.tif, where SNo, TMD, sampleLabel, sampleId, and set are serial numbers (1, 2, 3, ...), class of TMD (e.g. MoS2, WS2, ...), sample label, sample id, and train or test set, as used in the manuscript. There could be multiple images from the same samples (taken from the center, edges, etc, of wafer). Images from the same sample have the same sample label and sample id. In using the data, it is recommended that the same sample is not present in more than one data set to avoid data leakage. Additionally, github_static consists of the codes used to generate the results reported in the manuscript.</p>
Dataset for article "Optimal Floquet State Engineering for Large Scale Atom Interferometers"
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Deep learning-assisted single-atom detection of copper ions by combining click chemistry and fast scan voltammetry
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Data from: BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study
The mechanisms of selective hydrogenation of acetylene to ethylene on B11N12Pd single-atom catalyst (SAC) was investigated through the density functional theory by using 6-31++G basis set. We studied the adsorption characteristics of H2 and C2H2, and simulated the reaction mechanism. We have discovered that H2 absolutely dissociative chemisorption on single atom Pd and formed the B11N12Pd(2H) dihydride complex and then proceed the hydrogenation reaction with C2H2. The hydrogenation reaction of acetylene onto the B11N12Pd complies with the Horiuti-Polanyi mechanism, and the energy barrier as low as 26.55 kcal mol-1. The low desorption energy of ethylene, high ethylene hydrogenation activation energy can ensure the B11N12Pd SAC has high selectivity. Meanwhile it also has a higher selectivity than many bimetallic alloy single-atom catalyst.
Supplementary Information: Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors
<p>Supplementary Information: Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors</p>
Data for "Defect detection in atomic-resolution images via unsupervised learning with translational invariance"
<p>This dataset accompanies the paper titled <em>Defect detection in atomic-resolution images via unsupervised learning with translational invariance</em> by Yueming Guo<sup>*</sup>, Sergei V. Kalinin, Hui Cai, Kai Xiao, Sergiy Krylyuk, Albert V Davydov, Qianying Guo, Andrew R. Lupini<sup>* </sup></p>
Low temperature atomic hydrogen annealing
<p>Data from an investigation of low temperature atomic hydrogen annealing of InGaAs MOSFETs</p>
Observation of room temperature excitons in an atomically thin topological insulator
<p>Here you can find some data and information concerning the theoretical side of the paper "Observation of room temperature excitons in an atomically thin topological insulator", published in Nature Communications. </p> <p>While some initial results have been obtained using the DFT package VASP, the main core of the work (GW + BSE) is based on the packages Quantum Espresso and YAMBO.</p> <p>The data that you find will then have an according format. </p>
Data for manuscript "Individually Addressable and Spectrally Programmable Artificial Atoms in Silicon Photonics"
<p>Data in scientific manuscript published in preprint: https://arxiv.org/abs/2202.02342</p>
Atomic model of {332} twin
<p>Atomic model of BCC {332} twin</p>
A Library of High-Entropy-Alloy Nanocrystals with Controlled Surface Atomic Arrangements for Catalysis
<p>Input file of PtIrRuRhPd on Pd model based on SQS theory and Data of DFT calculations</p>
Dataset I related to publication: Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations
<p>Dataset related to publication:<em> </em></p> <p><em>Leini, R., Kapp, J., Kopra, K. et al. Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations. Sci Rep <strong>15</strong>, 24843 (2025). https://doi.org/10.1038/s41598-025-07532-2</em></p> <ul> <li>.zip-files contain the raw Desmond trajectories of individual replica simulations of GDC-6036.</li> <li>WaterMap-output file for the representative conformation of GDC-6036.</li> </ul>
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.