21 datasets found

The data in this repository support the findings presented in the article "Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using...

Simulation files, molecular structures and trajectories, and jupyter notebooks used for analysis underlaying our publication on membrane insertion of monomeric gasdermin D to E....

Data and scripts for replicating results and the investigation presented in the paper. This includes the dft parameters for generating training data, all training and data...

Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10,...

Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108,...

This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts...

Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in...

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI:...

Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "Simulations Explain the Swelling Behavior of Hydrogels with...

Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at...

The underlying study focused on ligand binding of bivalent ligands to the guanidine-II riboswitch. The dataset was generated using MD simulations and Machine Learning (ML)...

This dataset contains the input, configuration and output files described in Lanrezac & Baaden 2023. It also contains binaries or UnityMol, MDDriver and BioSpring, which are...

This dataset contains input files for MD simulations, derived breakage counts from these simulations that are used to generate the figures in the publication, and the...

XYZ structures and trajectories for MoS-ions and molecules modeling, as well as the molecular dynamics at the level of Density Functional Theory.

The dataset comprises atomistic molecular dynamics simulations of ubiquitylated linker histone H1. The provided data has been stripped from solvent and subsampled with a 50 ps...

Selected structures (in the Protein Data Bank format) from molecular dynamics simulations depicting water channels within fully hydrated Photosystem II. All structures are based...

XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory.

In this study, we develop a computational model to focus on how VOCs and water in the environment interact with the acrylic polymers found in modern paints. This dataset...

This repository contains the PLUMED-2 input files required to generate the data used in the ITRE publications. ITRE is a method to reweight Molecular Dynamics trajectory biased...

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic...