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.
15
datasets available to search
ShareScore release 0.9.0
Dataset results
15 results for “ab initio molecular dynamics”
Atomistic trajectories from ab-initio molecular dynamics simulations of wetted TiO2 nanoparticle
<p>This repository contains atomistic trajectories from ab-initio molecular dynamics simulations of water and TiO2 nanoparticle described in the paper:</p> <p>E. G. Brandt, L. Agosta and A.P.Lyubartsev, " Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations", Nanoscale, 8, 13385-13398 (2016) DOI: 10.1039/c6nr02791a</p> <p>The trajectories are saved in the .xtc format, and initial structures with specification of atom types are given in the .pdb format.</p> <p>The name of each file contains brief information about the simulated system:</p> <p>TiO2 : composition of the nanoparticle<br> n24 : number of TiO2 units in the nanoparticle<br> anatase/brookite/rutile : type of crystall structure<br> - a number 0 - 30 : number of water molecules in the simulation<br> 2fs - the time step</p> <p>For more details, see the referred paper</p>
Ab-initio molecular dynamics trajectories of fully hydrated TiO2 surfaces
<p>This data set contains trajectories of ab-initio molecular dynamics simulations of TiO<sub>2</sub> surfaces in water described in the paper:</p> <p>L.Agosta, E.G.Brandt and A.P.Lyubartsev<br> "Diffusion and reaction pathways of water near fully hydrated TiO<sub>2</sub> surfaces from ab initio molecular dynamics",<br> J.Chem.Phys., 147, 024704 (2107) doi: http://dx.doi.org/10.1063/1.4991381</p> <p>Trajectories of 6 fully hydrated TiO2 surfaces are stored under respective names. Each trajectory file contains 50 ps of simulation with frames saved every 0.0005 ps. Format: PDB, gzipped.</p> <p> </p>
Ab initio molecular dynamics trajectories of liquid water at the interface with hBN sheets
<p>Ab initio molecular dynamics trajectories of water confined between hBN sheets for different confinement widths and system sizes.</p> <p>This repository contains data supporting the findings of the paper: </p> <p>G. Tocci, M. Bilichenko, L. Joly, M. Iannuzzi, <em>Ab initio</em> nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction, Nanoscale, 12, 10994-11000 (2020). DOI: 10.1039/D0NR02511A.</p>
Ab initio molecular dynamics trajectories of liquid water at the interface with graphene sheets
<p>Ab initio molecular dynamics trajectories of water in contact with graphene sheets for different confinement widths and system sizes</p> <p>This repository contains data supporting the findings of the paper: </p> <p>G. Tocci, M. Bilichenko, L. Joly, M. Iannuzzi, <em>Ab initio</em> nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction, Nanoscale, 12, 10994-11000 (2020). DOI: 10.1039/D0NR02511A.</p>
Ab initio molecular dynamics trajectories of liquid water at the interface with MoS2 sheets
<p>Ab initio molecular dynamics trajectories of water confined between MoS2 sheets for different confinement widths and system sizes.</p> <p>This repository contains data supporting the findings of the paper: </p> <p>G. Tocci, M. Bilichenko, L. Joly, M. Iannuzzi, <em>Ab initio</em> nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction, Nanoscale, 12, 10994-11000 (2020). DOI: 10.1039/D0NR02511A.</p>
Speciation data for "Pressure-induced coordination changes in a pyrolitic silicate melt from ab initio molecular dynamics simulations"
<p>With <em>ab initio</em> molecular dynamics simulations on pyrolite melt, we examine the detailed changes in elemental coordination as a function of pressure and temperature. We consider the average coordination as well as the proportion and distribution of coordination environments at pressures and temperatures encompassing the conditions at which molten silicates may exist in present-day Earth and those of the Early Earth's magma ocean. At ambient pressure and 2000 K, we find that the average coordination of cations with respect to oxygen is 4.0 for Si-O, 4.0 for Al-O, 3.7 for Fe-O, 4.6 for Mg-O, 5.9 for Na-O and 6.2 for Ca-O. Although the coordination for iron with respect to oxygen is underestimated, the coordination number for all other cations are consistent with experiments. At the base of the upper mantle (~15 GPa and 2000 K), the average coordination for Si-O remains at 4.0, but increases to 4.1 for Al-O, 4.2 for Fe-O, 4.9 for Mg-O, 8.0 for Na-O and 6.8 for Ca-O. The coordination environment for Na-O remains approximately constant up to core-mantle boundary conditions (135 GPa and 4000 K), but increases to about 6 for Si-O, 6.5 for Al-O, 6.5 for Fe-O, 8 for Mg-O, 9.5 for Ca-O. Our results have implications for melt properties, such as viscosity, transport coefficients, thermal conductivities and electrical conductivities, and will help interpret experimental results on silicate glasses.</p> <p>Detailed speciation statistics for pyrolite melt were determined using <em>a</em><em>b initio</em> molecular dynamics simulations with the Vienna Ab Initio Simulation Package (VASP) (Kresse and Furthmuller, 1996). Simulations were performed with a time step of 0.5-2 femtoseconds for 10-50 picoseconds, depending on the temperature and density. The composition of the Bulk Silicate Earth was modeled with a pyrolite melt with the stoichiometry NaCa<sub>2</sub>Fe<sub>4</sub>Mg<sub>30</sub>Al<sub>3</sub>Si<sub>24</sub>O<sub>89</sub>. Bond distances were determined from the pair distribution functions, which describe the probability of finding an atom type at a given distance from the reference atom. We used the first peak in the pair distribution function to approximate the average bond length; the distance at which the first minimum occurs marks the radius of the first coordination sphere of atoms that are directly bonded to the reference atom. We used this value to define the bond criterion between two atom types. Additional computational details can be found in the manuscript.</p>
Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations to Accurately Model Glycosaminoglycan Electrostatic Interactions
<p>To cite and for more details: Riopedre-Fernandez et al. <em>J. Chem. Inf. Model.</em> <strong>2024</strong>, 64 (18), 7122–7134. DOI: <a href="https://doi.org/10.1021/acs.jcim.4c00981">https://doi.org/10.1021/acs.jcim.4c00981</a></p> <p>The dataset includes molecular dynamics simulations of sulfated saccharides and their sulfated analogs in the presence of calcium cations in aqueous solution. Several force field parameter sets were compared (CHARMM36, GLYCAM06, AMOEBA, Drude) and new have been developed (prosECCo75 and GLYCAM-ECC75).</p> <p>The uploaded files contain the following simulation input files or/and simulation trajectories:</p> <p>1) Sulfated_Molecules_Umbrella_Sampling_AIMD: Umbrella sampling ab initio molecular dynamics simulations of calcium-methylsufate and calcium N-methylsulfamate ion pairs in water.</p> <p>2) Sulfated_Molecules_Umbrella_Sampling_FFMD: Umbrella sampling force field molecular dynamics simulations of calcium-methylsufate and calcium N-methylsulfamate ion pairs in water.</p> <p>3) Sulfated_Molecules_AWH_FFMD: Accelerated weight histogram force field molecular dynamics simulations of calcium interacting with both methylsufate and N-methylsulfamate in water.</p> <p>4) Disaccharides_FFMD: Unbiased force field molecular dynamics simulations of calcium-sulfated disaccharide aqueous solutions.</p> <p>UPD. Version 2.0 has updated one of the disaccharide-containing simulations (GLYCAM06, N-sulfation) due to incorrect calcium LJ parameters in the original upload.</p>
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
<p>Data of a molecular dynamics simulation of the mixed cation and mixed halide perovskite (FAPbI3)0.875(MAPbBr3)0.125 , as well as the end compounds FAPbI3 and MAPbBr3.</p> <p>Related article: </p> <p><em><strong>J. Mater. Chem. A</strong></em>, 2022,<strong>10</strong>, 9592-9603, <a href="https://doi.org/10.1039/D1TA10860C">https://doi.org/10.1039/D1TA10860C</a></p> <p>arXiv:2112.09795 [cond-mat.mtrl-sci] arXiv: 2112.09795 <a href="https://doi.org/10.48550/arXiv.2112.09795">https://doi.org/10.48550/arXiv.2112.09795</a></p>
Electrofreezing of liquid water at ambient conditions - trajectories from ab initio molecular dynamics simulations
Open the record for dataset details and reuse information.
PyRAMD scheme: a protocol for computing the infrared spectra of polyatomic molecules using ab initio molecular dynamics
<p>Here are illustrative examples of how to compute molecular-dynamics-based vibrational infrared spectra of polyatomic molecules using PyRAMD software.</p> <p>The dataset includes the version of the software used (PyRAMD from https://gitlab.desy.de/denis.tikhonov/pyramd, obtained July 15, 2024) for running molecular dynamics (MD) and various examples of MD simulations that illustrate various analysis issues. The large-time-step correction applicability is shown with methane (CH4) as an example. The applicability of the regularized least-squares spectral analysis is demonstrated in the case of carbon dioxide (CO2). The scale factors for the MD are obtained using water, ammonia, methane, ethane, methylamine, and methanol as the training set of molecules. The scale factors were obtained at the BLYP-D3(BJ)/6-31G, PBE-D3(BJ)/6-31G, and PBEh-3c levels of theory. The whole procedure was demonstrated with protonated methane as a test case.</p>
DFT data from article "Oxide Ion Mobility in V- and P-doped Bi2O3-Based Solid Electrolytes: Combining Quasielastic Neutron Scattering with Ab Initio Molecular Dynamics"
<p>DFT data from article: "Oxide Ion Mobility in V- and P-doped Bi2O3-Based Solid Electrolytes: Combining Quasielastic Neutron Scattering with Ab Initio Molecular Dynamics" (<span><a href="https://pubs.acs.org/doi/full/10.1021/acs.chemmater.2c03103">https://pubs.acs.org/doi/full/10.1021/acs.chemmater.2c03103</a>). Published by 'creators' listed above. </span></p>
Zr–O Ab Initio Training Data Created by Molecular Dynamics, Contour Exploration, and Dimer Searches
<p> These density functional theory calculations span a diverse set of structures in the Zr–O system which was used as machine-learned interatomic potential (MLIP) training data. This data set was used to benchmark different structural evolution methods (molecular dynamics, contour exploration, and dimer searches) for the quality and accuracy of MLIPs trained on them. The data is provided in the .traj format from ASE. Along with data set used in our publication, we provide a large set of extra unused data and a small Python script example for parsing the data set. The set contains 120,068 structures which contain a total of 3,154,158 atoms.</p> <p>For more details, please see our paper:<br> Michael J Waters and James M Rondinelli, <em>J. Phys.: Condens. Matter</em> <strong>34</strong> 385901(2022) (<a href="https://dx.doi.org/10.1088/1361-648X/ac7f73">https://dx.doi.org/10.1088/1361-648X/ac7f73</a>)</p>
Simulation trajectories from ab-initio molecular dynamics of 4x4x4 super cell of Li3OCl with 4 Li concentrations
<p>Lithium-rich oxychloride antiperovskites are promising solid electrolytes for enabling next-generation batteries. Here, we report a comprehensive study varying Li<sup>+</sup> concentrations in Li<sub>3</sub>OCl using <em>ab-initio</em> molecular dynamics simulations. The simulations accurately capture the complex interactions between Li<sup>+</sup> vacancies (V'<sub>Li</sub>), the dominant mobile species in Li<sub>3</sub>OCl. The V'<sub>Li</sub> polarize and distort the host lattice, inducing additional non-vacancy mediated diffusion mechanisms and correlated diffusion events that reduce the activation energy barrier at concentrations as low as 1.5% V'<sub>Li</sub>. Our analyses of discretized diffusion events Li in both space and time illustrate the critical interplay between correlated dynamics, polarization, and local distortion in promoting ionic conductivity in Li<sub>3</sub>OCl.</p>
Simulation trajectories from ab-initio molecular dynamics of 4x4x4 super cell of Li3OCl with 4 Li concentrations
Open the record for dataset details and reuse information.
sulphate and molybdate incorporation at calcite-water interface - ab initio molecular dynamics data
<p>Provided here are ab initio molecular dynamics data files generated in CP2K, relating to the publication entitled<br> Sulphate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. By Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo.</p> <p>We have provided the CP2K input file (.inp), the CP2K energy file (.ener), and a single geometry snapshot from the simulation (.xyz).<br> It is not possible to share the fully dynamics trajectory, because each file is extremely large.</p> <p>N.B. for the sulphate ion in water, a corruption in the .ener file meant that it was not possible to share. Instead a list of MD energies are given as a .txt file, with energies in eV.<br> </p>
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.