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:
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- ☆67Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆116Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Defect analysis modules for pymatgen☆54Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 3 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated last month
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- ☆43Updated 4 months ago
- Tool for finding atomic environments in crystal structures☆22Updated 3 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆71Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆74Updated 3 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 11 months ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆102Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆91Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- python workflow toolkit☆43Updated this week
- Generating Deep Potential with Python☆68Updated last week
- A python library for calculating materials properties from the PES☆117Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month