kdfong / transport-coefficients-MSDLinks
Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
☆29Updated 4 years ago
Alternatives and similar repositories for transport-coefficients-MSD
Users that are interested in transport-coefficients-MSD are comparing it to the libraries listed below
Sorting:
- ☆46Updated 5 years ago
- ☆30Updated 3 years ago
- ☆51Updated 3 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- A... M... L...☆52Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- updated constant potential plugin for LAMMPS☆39Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated last week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated last week
- CmuMD implementation for PLUMED2☆22Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆23Updated last week
- ☆73Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆39Updated 4 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated 3 weeks ago
- Python tools to handle CP2K output files☆46Updated last week
- ☆17Updated 3 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆72Updated 3 months ago
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year