kinisi-dev / kinisiLinks
A Python package for estimating diffusion properties from molecular dynamics simulations.
☆73Updated last 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☆49Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- ☆44Updated 5 months ago
- ☆69Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆28Updated last month
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆104Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆125Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- A Python library and command line interface for automated free energy calculations☆82Updated last week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆33Updated 6 months ago
- python workflow toolkit☆43Updated 3 weeks ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆68Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- Defect analysis modules for pymatgen☆56Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆69Updated last year
- ☆45Updated 5 years ago