Published January 19, 2024
| Version v1
Dataset
Open
Data set of Structural Features and a Few Selected Scattering Profiles and Structures Prepared for CREASE-2D Method.
- 1. Data Science Program, University of Delaware, Newark, DE 19716 USA.
- 2. Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716 USA.
- 3. Department of Materials Science and Engineering, University of Delaware, Newark, DE 19716 USA.
Description
Three files are provided in this repository.
- CREASE2D_Complete_Dataset_of_Structural_Features_3000Samples.csv contains a table of all 3000 sample IDs with their corresponding structural features.
- Selected_2D_Scattering_Intensity_Profiles.zip contains 2D scattering profiles for selected samples as listed in Table 1 of the original manuscript. The sample IDs are 31, 332, 2941, 1770, 1172, 2291, 949, 40, 585, 172, and 2495. The scattering intensity is provided in a tabular format with 501 rows and 181 columns. The rows represent variation in scattering intensity due to the magnitude of the scattering vector q, which is varied in logarithmically from 10^{-2} to 10^{3} to obtain 501 values. The columns variation in scattering intensity due to the azimuthal angle theta, which is varied linearly from 0 to 180 degrees to obtain 181 values.
- Selected_Structures.zip contains the corresponding structure files of the spheroidal particles in the LAMMPS dump file format. This file is organized to have tabulated entries with the following fields: id, type, x, y, z, a, b, c, qw, qx, qy, qz. Here:
- id assigns a unique index to each particle.
- type is not used, and is always set to 1
- x, y, z are the coordinates of each spheroidal particle.
- a, b, c are the semi-axes lengths of the spheroidal particles. Here a and b are identical, due to the particle being a spheroid.
- qw, qx, qy, qz are the values of the unit quaternion that are used to define the orientation of the spheroidal particles.