bio-phys / DiffusionGLSLinks
Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.
☆14Updated 3 years ago
Alternatives and similar repositories for DiffusionGLS
Users that are interested in DiffusionGLS are comparing it to the libraries listed below
Sorting:
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆72Updated 2 weeks ago
- Tracking citations of atomistic simulation engines☆23Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 weeks ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 5 months ago
- Tight Binding Machine Learning Toolkit☆40Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 4 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated 8 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆17Updated 2 weeks ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆26Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆86Updated last week
- Tool for finding atomic environments in crystal structures☆21Updated 2 months ago
- ☆67Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 2 weeks ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago