bio-phys / DiffusionGLSLinks
Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.
☆16Updated 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.☆77Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 2 weeks ago
- Tool for finding atomic environments in crystal structures☆23Updated 8 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- ☆73Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- python workflow toolkit☆43Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 3 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- ☆19Updated 8 years ago
- Tracking citations of atomistic simulation engines☆27Updated 3 weeks ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- On-the-fly calculation of Transport Properties☆28Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆54Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆134Updated this week