Search

Start Over Collection Tags Research Data Sets Year Published 2022

11. Molecular Dynamics Trajectories and Analysis Code Demonstrating Liquid-Liquid Criticality in the WAIL Water Model

Author(s):
Weis, Jack
Abstract:
These GROMACS trajectories show the existence of a critical point in deeply supercooled WAIL water. Also included is the code necessary to reproduce the figures in the corresponding paper from these trajectories. From this data the critical temperature, pressure, and density of the model can be found, and critical fluctuations in the deeply supercooled liquid can be directly observed (in a computer-simulation sense).
Type:
Dataset
Issue Date:
13 May 2022

12. Data for Coarse-grained Intrinsically Disordered Proteins

Author(s):
Webb, Michael; Patel, Roshan; Borca, Carlos
Abstract:
This distribution compiles numerous physical properties for 2,585 intrinsically disordered proteins (IDPs) obtained by coarse-grained molecular dynamics simulation. This combination comprises "Dataset A" as reported in "Featurization strategies for polymer sequence or composition design by machine learning" by Roshan A. Patel, Carlos H. Borca, and Michael A. Webb (DOI: 10.1039/D1ME00160D). The specific IDP sequences are sourced from version 9.0 of the DisProt database. The simulations were performed using the LAMMPS molecular dynamics engine. The interactions used for simulation are obtained from R. M. Regy , J. Thompson , Y. C. Kim and J. Mittal , Improved coarse-grained model for studying sequence dependent phase separation of disordered proteins, Protein Sci., 2021, 1371 —1379.
Type:
Dataset
Issue Date:
6 May 2022

13. Data for: "Structure and Density of Silicon Carbide to 1.5 TPa and Implications for Extrasolar Planets"

Author(s):
Kim, Donghoon
Abstract:
There has been considerable recent interest in the high-pressure behavior of silicon carbide, a potential major constituent of carbon-rich exoplanets. In this work, the atomic-level structure of SiC was determined through in situ X-ray diffraction under laser-driven ramp compression up to 1.5 TPa; stresses more than seven times greater than previous static and shock data. Here we show that the B1-type structure persists over this stress range and we have constrained its equation of state (EOS). Using this data we have determined the first experimentally based mass-radius curves for a hypothetical pure SiC planet. Interior structure models are constructed for planets consisting of a SiC-rich mantle and iron-rich core. Carbide planets are found to be ~10% less dense than corresponding terrestrial planets.
Type:
Dataset
Issue Date:
28 April 2022

14. Single-crystal X-ray diffraction of fluorapatite to 61 GPa: Structural Data

Author(s):
Rucks, Melinda J.
Abstract:
This dataset includes individual CIF files with the refined structure of fluorapatite under compression to 61 GPa. The structures have been discussed in detail in the accompanying manuscript "Single-crystal X-ray diffraction of fluorapatite to 61 GPa"
Type:
Dataset
Issue Date:
8 April 2022

15. Data for “Global adjoint tomography—model GLAD-M25”

Author(s):
Lei, Wenjie
Abstract:
The dataset contains the model file for the Global Adjoint Tomography Model 25 (GLAD-M25). The model file contains parameters defined on the spectral-element mesh and is recommend to be used in SPECFEM3D GLOBE for seismic wave simulation at the global scale.
Type:
Dataset
Issue Date:
5 April 2022

16. Data from "Homogeneous ice nucleation in an ab initio machine learning model"

Author(s):
Piaggi, Pablo
Abstract:
This dataset contains input and output files to reproduce the results of the manuscript "Homogeneous ice nucleation in an ab initio machine learning model" by Pablo M. Piaggi, Jack Weis, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, and Roberto Car (arXiv preprint https://arxiv.org/abs/2203.01376). In this work, we studied the homogeneous nucleation of ice from supercooled liquid water using a machine learning model trained on ab initio energies and forces. Since nucleation takes place over times much longer than the simulation times that can be afforded using molecular dynamics simulations, we make use of the seeding technique that is based on simulating an ice cluster embedded in liquid water. The key quantity provided by the seeding technique is the size of the critical cluster (i.e., a size such that the cluster has equal probabilities of growing or shrinking at the given supersaturation). Using data from the seeding simulations and the equations of classical nucleation theory we compute nucleation rates that can be compared with experiments.
Type:
Dataset
Issue Date:
4 April 2022

17. Data from "Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases"

Author(s):
Yue, Shuwen; Riera, Marc
Abstract:
This dataset comprises of data associated with the publication "Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases", which can be found at https://doi.org/10.1063/5.0080061. The data includes calculations for a Many-Body decomposition, virial coefficient calculations, orientational molecular scan energies, potential energy fields, correlation plots of training and testing data, vapor-liquid equilibrium simulations, liquid density simulations, and solid cell simulations.
Type:
Dataset
Issue Date:
30 March 2022

18. Spike Trains of Retinal Ganglion Cells Viewing a Repeated Natural Movie

Author(s):
Berry II, Michael J.
Abstract:
This archive contains spike trains simultaneously recorded from ganglion cells in the tiger salamander retina with a multi-electrode array while viewing a repeated natural movie clip. These data have been analyzed in previous papers, notably Puchalla et al. Neuron 2005 and Schneidman et al. Nature 2006.
Type:
Dataset
Issue Date:
8 March 2022

19. Shakespeare and Company Project Dataset: Lending Library Books

Author(s):
Kotin, Joshua; Koeser, Rebecca Sutton; Adair, Carl; Aiyer, Priyanka; Alagappan, Serena; Allen, Paige; Bauer, Jean; Browne, Oliver J.; Budak, Nick; Calver, Harriet; Chiossi, Robert; Chow, Jin Yun; Coles, Iliyah; Davis, Ian; Doroudian, Gissoo; Engel, Currie; Gautreau, Violet; Gjaja, Alex; Green, Elspeth; Hart, Isaac; Hicks, Benjamin; Himmelfarb, Samuel; Joelson, Madeleine E.; Karmanov, Fedor; Kelly, Carolyn; Krolewski, Sara; Li, Xinyi; Maag, Ellie; Macksey, Elizabeth; Mahoney, Cate; Mancino, Francesca; McCarthy, Jesse D.; Naydan, Mary; Patch, Yvonne; Root, Sally; Ruehl, Isabel; Thode, Sylvie; Vandermel, Katherine; VanSant, Camey; Wulfman, Clifford E.
Abstract:
This dataset includes information about approximately 6,000 books and other items with bibliographic data as well as summary information about when the item circulated in the Shakespeare and Company lending library and the number of times an item was borrowed or purchased.
Type:
Dataset
Issue Date:
January 2022

20. Shakespeare and Company Project Dataset: Lending Library Events

Author(s):
Kotin, Joshua; Koeser, Rebecca Sutton; Adair, Carl; Aiyer, Priyanka; Alagappan, Serena; Allen, Paige; Bauer, Jean; Browne, Oliver J.; Budak, Nick; Calver, Harriet; Chiossi, Robert; Chow, Jin Yun; Coles, Iliyah; Davis, Ian; Doroudian, Gissoo; Engel, Currie; Gautreau, Violet; Gjaja, Alex; Green, Elspeth; Hart, Isaac; Hicks, Benjamin; Himmelfarb, Samuel; Joelson, Madeleine E.; Karmanov, Fedor; Kelly, Carolyn; Krolewski, Sara; Li, Xinyi; Maag, Ellie; Macksey, Elizabeth; Mahoney, Cate; Mancino, Francesca; McCarthy, Jesse D.; Naydan, Mary; Patch, Yvonne; Root, Sally; Ruehl, Isabel; Thode, Sylvie; Vandermel, Katherine; VanSant, Camey; Wulfman, Clifford E.
Abstract:
The Shakespeare and Company Project: Lending Library Events dataset includes information about approximately 35,000 lending library events including membership activities such as subscriptions, renewals and reimbursements and book-related activities such as borrowing and purchasing. For events related to lending library cards that are available as digital surrogates, IIIF links are provided.
Type:
Dataset
Issue Date:
January 2022

Limit your search

more »

Current results range from 2022 to 2022

View larger »