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.
20
datasets available to search
ShareScore release 0.9.0
Dataset results
20 results for “VASP”
cif files and VASP files for Li6PS5X crystals and a set of isovalent analogs
<p>This dataset is meant as supplementary material to the research paper titled "The Devil in the Details: Lessons from Li6PS5X for Robust High-Throughput Workflows" authored by Asif Iqbal Bhatti, Sandeep Kumar, Catharina Jaeken, Michael Sluydts, Danny E.P. Vanpoucke and Stefaan Cottenier. At the time of writing this description, the manuscript is under peer review (publication info will be added here once published). </p> <p>The data set contains cif files as well as VASP input and output for all crystals that are being discussed in this paper.</p>
VASP 6.2.0 Test Files LLE
<p>These files provide input required for five short VASP 6.2.0 test runs. This set of files was updated to reflect references to information that was part of the short paper titled <em>Vasp 6.2.0 runtime comparison for extreme thermodynamic condition simulations using graphics- processing units </em>submitted to the <em>Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems </em>at Super Computing 2021.</p>
Structure of MAPbI3 surface models in VASP format
<p>Structure of MAPbI<sub>3</sub> surface models in VASP format, with the slab thickness of 6 stoichiometric units, along (001) planes. These models were generated for the study published in reference 1.</p> <p>(1) Lodeiro, L.; Barría-Cáceres, F.; Jiménez, K.; Contreras, R.; Montero-Alejo, A. L.; Menéndez-Proupin, E. Methodological Issues in First-Principle Calculations of CH3NH3PbI3 Perovskite Surfaces: Quantum Confinement and Thermal Motion. <em>ACS Omega</em> <strong>2020</strong>, <em>5</em> (45), 29477–29491. https://doi.org/10.1021/acsomega.0c04420.</p>
OPTIMADE compliant results database + Detailed input/outputs of VASP calculations as BSON mongodump and JSON formats
<p>This dataset that contains the results presented in the journal article entitled "SurfFlow: High-throughput surface energy calculations for arbitrary crystals" that was published in Volume 234 of the Elsevier journal Computational Materials Science.</p> <p>The dataset consists of a dump of a MongoDB database with two collections; an OPTIMADE compliant results collection, and a supplementary collection that contains detailed data on the VASP calculations performed. Each entry in the OPTIMADE-compliant results collection contains an id, and every VASP calculation that was involved in the calculation of surface energies of that entry can be found by filtering for the same id matching the "optimade_id" in the VASP data collection.</p> <p>The data is served in two different formats; a BSON mongodump folder that can be restored to a MongoDB instance using the mongorestore tool, and additionally as simple .json files. The contents are identical and the users are encouraged to choose the format that is convenient to them.</p> <p>Here's a simple tree-view of the uncompressed attachment:</p> <p>./surfflow-bson/surfflow:<br>2.2M optimade.bson.gz<br> 153 optimade.metadata.json.gz<br> 40M vasp_data.bson.gz<br> 154 vasp_data.metadata.json.gz</p> <p>./surfflow-json:<br> 27M optimade.json<br>346M vasp_data.json</p>
Ab initio data to generates machine-learned force fields of ions in aqueous medium in VASP format.
<p>ML_AB_H: Datasets of 64 water molecules and a single proton with 64 water molecules.</p> <p>ML_AB_VP2: Datasets of a single V^2+ ion with 64 water molecules.</p> <p>ML_AB_VP3: Datasets of a single V^3+ ion with 64 water molecules.</p> <p>ML_AB_FeP2: Datasets of a single Fe^2+ ion with 64 water molecules.</p> <p>ML_AB_FeP3: Datasets of a single Fe^3+ ion with 64 water molecules.</p> <p>ML_AB_CuP1: Datasets of a single Cu^+ ion with 64 water molecules.</p> <p>ML_AB_CuP2: Datasets of a single Cu^2+ ion with 64 water molecules.</p> <p>ML_AB_RuP2: Datasets of a single Ru^2+ ion with 64 water molecules.</p> <p>ML_AB_RuP3: Datasets of a single Ru^3+ ion with 64 water molecules.</p> <p>ML_AB_AgP1: Datasets of a single Ag^+ ion with 64 water molecules.</p> <p>ML_AB_AgP2: Datasets of a single Ag^2+ ion with 64 water molecules.</p> <p>ML_AB_O2: Datasets of a single O2 ion with 64 water molecules.</p> <p>ML_AB_O2N1: Datasets of a single O2^- ion with 64 water molecules.</p> <p>ML_AB_water: Datasets of 64 water molecules presenting bulk water and 64 water molecules representing water slab.</p> <p>All datasets were generated by VASP using PAW, plane wave basis sets with cutoff energy of 520 eV and RPBE+D3 exchange-correlation functional with zero-damping. All ab initio calculations were done on extended systems with periodic boundary conditions. See details in <a href="https://doi.org/10.48550/arXiv.2409.11000">https://doi.org/10.48550/arXiv.2409.11000</a>.</p>
Tuning VASP (ver. 6.2.1) performance on AMD supercomputers
<p>Here are provided several test results for the VASP code version 6.2.1 on Karolina supercomputer (karolina.it4i.cz) at IT4Innovations, VSB - Technical University of Ostrava, Czech Republic (it4i.cz) compiled with different compilers, compiler options, and numerical libraries. Tests have been done for two small systems (folders SMALL-1 and SMALL-2), and two<br> average systems (folders AVERAGE-1 and AVERAGE-2).<br> </p>
Zyxin, VASP, and profilin-G-actin force reconstitution assay dataset
<p>This dataset contains the raw TIRF microscopy data from single motor assays with zyxin, VASP, and profilin-G-actin, as well as the script used to analyze the data.</p>
Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species: VASP input and output
<p>This contains all VASP data used in the paper titled "Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species".</p> <p>Please read README.md file for the description of each file.</p> <p>Author list: Honghui Kim, Neung-Kyung Yu, Nianhan Tian, and Andrew J. Medford*<br>arxiv:<a href="https://arxiv.org/abs/2403.14482"> https://arxiv.org/abs/2403.14482</a></p>
Molecular Dynamics Trajectory of CH3NH3PbBr3 produced using VASP MLFF
<p>Molecular dynamics trajectories of CH3NH3PbBr3, with 1 fs timestep between computed frames, frames are recorded every 50 fs. </p>
Zyxin and VASP dual motor dataset
<p>This dataset contains the raw TIRF microscopy data from dual motor assays with zyxin and VASP, as well as the script used to analyze the data.</p>
Zyxin, VASP and ɑ-actinin droplet assay datasets
<p>This dataset contains the raw iSIM microscopy data of droplet assays with zyxin, VASP, and ɑ-actinin, as well as the script used to analyze the data.</p>
VASP data for Structure and Stability of Copper Nanoclusters on Monolayer Tungsten Dichalcogenides
<p>VASP INCAR and CONTCAR files</p>
All input files for quantum calculations in VASP
<p>Here, all input files for quantum calculations in VASP have been uploaded. All the structure files extracted from MD simulations are in POSCAR format.</p>
Vasp calculation and local structures of NdFeB substituted structures
<p>This dataset summary Density Functional Theory calculations using VASP[1] with Nd-Fe-B substituted structures. The source calculated VASP results are found in [2]. In addition, the dataset includes local structures extracted from the Nd-Fe-B substituted structures and Nd-Fe-B structures collected from OQMD that used to create tSNE maps of local structures. Details information e.g. OFM descriptor, Xray diffraction descriptor, 5967 Lanthanide-Transition metal-Light element from OQMD are also included in this dataset.<br> <br> [1] VASP: Vienna Ab initio Simulation Package: <a href="https://www.vasp.at/">https://www.vasp.at/</a></p> <p>[2] VASP calculation of Nd-Fe-B at NOMAD repository: https://dx.doi.org/10.17172/NOMAD/2020.07.30-1</p> <p>[3] OQMD: Open Quantum Materials Database: <a href="http://www.oqmd.org/">http://www.oqmd.org/</a></p>
VASP coordinate files
<p>VASP coordinate files of systems investigated in the accompanying publication.</p>
Calcineurin-dependent lateral transfer of Aspergillus fumigatus through a VASP tunnel during human macrophage cell death enables control of fungal germination
GEO Series GSE74924. Homo sapiens. 36 samples. Type: Expression profiling by high throughput sequencing.
Evaluation of Antiplatelet Drug Resistance in Taiwanese With VASP & Platelet Mapping ™ Assay
ClinicalTrials.gov study NCT01023360. IPD Sharing: Not stated. Countries: 1. Publications: 0.
Transcriptome analysis of MDA-MB-231 breast cancer cells in which VASP gene was knocked down
GEO Series GSE142702. Homo sapiens. 6 samples. Type: Expression profiling by high throughput sequencing.
Transcriptome analysis of MCF-7 breast cancer cells in which VASP gene was knocked down
GEO Series GSE136406. Homo sapiens. 6 samples. Type: Expression profiling by high throughput sequencing.
Transcriptome analysis of breast cancer cells in which VASP gene was knocked down
GEO Series GSE142703. Homo sapiens. 12 samples. Type: Expression profiling by high throughput sequencing.
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.