kinisi-dev / kinisiLinks
A Python package for estimating diffusion properties from molecular dynamics simulations.
☆73Updated this week
Alternatives and similar repositories for kinisi
Users that are interested in kinisi are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 2 weeks ago
- ☆44Updated 2 weeks ago
- ☆69Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- A Set of Tutorials for the LAMMPS Simulation Package☆35Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- Python package to analyse the structural dynamics of perovskites☆44Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- python workflow toolkit☆43Updated last month
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆74Updated last month
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- ☆45Updated 5 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- OVITO Python modifier to compute the Warren-Cowley parameters.☆34Updated 6 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 4 months ago
- Statistical Mechanics on Lattices☆89Updated last week
- Generating Deep Potential with Python☆69Updated last month
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago