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12. Raw Data for GrsA Sub-domain Dynamics

Author(s):
Yang, Haw; Mootz, Henning D.; Sun, Xun; Alfermann, Jonas; Li, Hao; Watkins, Maxwell B.; Chen, Yi-Tsao; Chu, Jhih-Wei; Ando, Nozomi
Type:
Dataset
Issue Date:
2023

14. Genetic Algorithm Crystal Optimization in a Chiral Tetramer Model System

Author(s):
Petsev, Nikolai D.; Nikoubashman, Arash; Latinwo, Folarin
Abstract:
Source code for our genetic algorithm optimization investigation of conglomerate and racemic chiral crystals. In this work, we address challenges in determining the stable structures formed by chiral molecules by applying the framework of genetic algorithms to predict the ground state crystal lattices formed by a chiral tetramer model. Using this code, we explore the relative stability and structures of the model’s conglomerate and racemic crystals, and extract a structural phase diagram for the stable Bravais crystal types in the zero-temperature limit.
Type:
Software
Issue Date:
8 August 2022

15. Data from "Liquid-liquid transition in water from first principles"

Author(s):
Gartner, Thomas
Abstract:
This dataset contains all data relevant to a forthcoming publication in which we used molecular simulation methods to study the phase behavior of supercooled water. The dataset contains simulation input and output files, processed data files, and image files used to create all plots in the manuscript. Python analysis scripts are also included, including instructions for how to re-generate all plots in the manuscript.
Type:
Dataset
Issue Date:
26 July 2022

16. 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

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

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