bjmorgan / kinisiLinks
A Python package for estimating diffusion properties from molecular dynamics simulations.
☆66Updated last month
Alternatives and similar repositories for kinisi
Users that are interested in kinisi are comparing it to the libraries listed below
Sorting:
- ☆41Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆69Updated 5 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- A Python library and command line interface for automated free energy calculations☆79Updated 2 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 8 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- ☆67Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆22Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated last week
- A... M... L...☆48Updated 3 years ago
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated last week
- ☆29Updated 4 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆88Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- Generating Deep Potential with Python☆67Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆36Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- MLP training for molecular systems☆47Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Python tools to handle CP2K output files☆39Updated this week