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4 results for “wavepacket”
Data for performing wavepacket propagation using Fourier Neural Operators
<p>Datasets for training Fourier neural operator (FNO) [Li, Z., et al, 2021] and the trained models in <strong>Accelerating wavepacket propagation with Machine Learning </strong>by Kanishka Singh, Ka Hei Lee, Daniel Peláez and Annika Bande.</p> <ul> <li>data-gaussian-pulse-10000.pickle: Training dataset for 2D FNO model. The dataset contains 10000 wavefunction propagations under 1D double well which is generated by the split-operator method. Each propagation is influenced by a different laser pulse.</li> <li>data-gaussian-pulse-10000.pt: The trained 2D FNO model for wavefunction propagation under 1D double well influenced by laser pulse.</li> <li>anharmonic_FNO_dens.pt: Training dataset for 3D FNO model. The dataset contains 5100 wavefunction propagations under 2D anharmonic potential which is generated by the multi-configurational time-dependent Hartree (MCTDH) method [Beck, M., 2000]. The dataset is structured and a dictionary with input 'x_conv' and output 'y'.</li> <li>alllambda-anharmonic.pt: The trained 3D FNO model for wavefunction propagation under 2D anharmonic potential.</li> <li>anharmonic_FNO_dens-potential.pt: The 2D anharmonic potential of the 2D wavefunction propagations.</li> <li>anharmonic_FNO_dens-true.pt: The ground truth of the 2D wavefunction propagations by the MCTDH method.</li> <li>anharmonic_FNO_dens-pred.pt: The prediction of the 2D wavefunction propagations by the 3D FNO model.</li> </ul>
BeEST single pixel data for conservative wavepacket analysis
<p>One day of data from a single STJ pixel from the BeEST experiment. The data file is the calibaration laser and EC signal energy spectra. The code file produces limits on uncertainty of the energy measurement and corresponding limits on decay product wavepackets.</p>
Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics
<p>These datasets contain the initial conditions and trajectories generated by the newly developed Legion using <em>Ab Initio</em> Multiple Spawning (AIMS) for both fulvene with different initial condistions and DMABN. We performed the dynamics varying multiple parameters and introduced new approximations that avoid the need to compute the nonadiabatic coupling (NACV).</p> <p>The initial condition for fulvene were obtained from (doi.org/10.1039/D0CP01353F and doi.org/10.1021/acs.jctc.3c01159) and for DMABN were obtained from (doi.org/10.1039/D0CP01353F). For fulvene the dynamics used CASSCF in the <strong>Columbus software (version 7.2)</strong> and <strong>OpenMolcas (version 24.06)</strong>. For CASPT2 it used only OpenMolcas. The DMABN dynamics were performed with TDDFT using <strong>ORCA (version 5.0.4)</strong> and <strong>Gaussian (version 16)</strong>.</p>
Wavepacket insights into the photoprotection mechanism of the UV filter methyl anthranilate
<p>Geometries of the S<sub>0,eq </sub>(S0_geom.csv), S<sub>1,eq</sub> (S1_geom.csv), and D<sup>+</sup><sub>0,eq</sub> (D0+_geom.csv) states of MA contain atom labels (<em>e.g.</em> C) and Cartesian coordinates in four columns; distances are in Angstroms (Å).</p> <p>All TR-PES transients are formatted as comma separated variable text files: each column is the photoelectron intensity at one time delay (labeled in the first row) with one eKE value per row (labeled in the first column). Files are labeled with the molecule, pump wavelength, probe wavelength, and a date (<em>e.g</em>. MA_344_285_18June2018.csv).</p> <p>The MATLAB code used to calculate the wavepacket “transients” is also contained herein as wavepacket.m. The code takes user inputs such as the Franck-Condon factors and laser pulse spectral characteristics.</p> <p>The LIF spectrum of photoexcited MA (MA_LIF.csv) is also presented as two columns: pump photon energy and LIF intensity.</p>
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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.